1-(Phenylmethyl) 2-phenylpropanedioate

C16H14O4CAS 25774-02-1270.28 g/mol

Open in Covalent MOL file
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Carboxylic acidEster

Properties

Molecular formula
C16H14O4
Molar mass
270.28 g/mol
Exact mass
270.0892 Da
logP
2.60Crippen estimate
Polar surface area
63.6 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
5

Hazards

Warning
Irritant (GHS07)

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
25774-02-1
SMILES
O=C(O)C(C(=O)OCc1ccccc1)c1ccccc1
InChIKey
QSBAHMROFICXDC-UHFFFAOYSA-N
InChI
InChI=1S/C16H14O4/c17-15(18)14(13-9-5-2-6-10-13)16(19)20-11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H,17,18)
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 11.50 (br s, 1H), 7.29 (m, J = 7.7, 1.6 Hz, 2H), 7.29 (m, J = 7.7 Hz, 2H), 7.29 (m, J = 7.7, 1.6 Hz, 1H), 7.28 (m, J = 7.7 Hz, 2H), 7.23 (m, J = 7.7, 1.6 Hz, 2H), 7.18 (m, J = 7.7, 1.6 Hz, 1H), 5.17 (s, 2H), 4.92 (s, 1H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 175.4, 169.8, 140.8, 139.7, 128.6, 128.5, 127.6, 127.5, 127.3, 126.9, 70.5, 62.5.
[M + H]+
[M + H]+ Calcd for C16H15O4 271.0965
[M + Na]+
[M + Na]+ Calcd for C16H14NaO4 293.0784
[M − H]−
[M − H]− Calcd for C16H13O4 269.0819
Elemental analysis
Anal. Calcd for C16H14O4: C, 71.10; H, 5.22.

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Names and synonyms

6 names
  • Propanedioic acid, 2-phenyl-, 1-(phenylmethyl) ester
  • Malonic acid, phenyl-, monobenzyl ester
  • Propanedioic acid, phenyl-, mono(phenylmethyl) ester
  • Monobenzyl phenylmalonate
  • 2-Phenylmalonic acid monobenzyl ester
  • 3-Oxo-2-phenyl-3-phenylmethoxypropanoic acid

Work with 1-(Phenylmethyl) 2-phenylpropanedioate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Benzyl (2S)-hydroxy(phenyl)acetate62173-99-362 % similar Benzyl (2R)-hydroxy(phenyl)acetate97415-09-362 % similar Phenylmalonic acid2613-89-059 % similar (R)-(((Phenylmethoxy)carbonyl)amino)phenylacetic acid17609-52-858 % similar Z-Phg-oh53990-33-358 % similar L-Tartaric acid dibenzyl ester622-00-458 % similar Benzyl isobutyrate103-28-654 % similar Benzyl (2S)-2-hydroxypropanoate56777-24-354 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4,4′-Dimethoxybenzil1226-42-2 Cardamomin19309-14-9 3,3'-Dimethoxy-[1,1'-biphenyl]-4,4'-dicarbaldehyde27343-98-2 Medicarpin32383-76-9 4,4'-Diacetoxybiphenyl32604-29-8 Echinatin34221-41-5 Alpinetin36052-37-6 (-)-Pinostrobin480-37-5

Elsewhere

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