chempirical

Palovarotene

C27H30N2O2CAS 410528-02-8414.55 g/mol

Open in Covalent MOL file
NNOHO
AlkeneCarboxylic acid

Properties

Molecular formula
C27H30N2O2
Molar mass
414.55 g/mol
Exact mass
414.2307 Da
logP
6.15Crippen estimate
Polar surface area
55.1 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
5
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
410528-02-8
SMILES
CC1(C)CCC(C)(C)c2cc(Cn3cccn3)c(/C=C/c3ccc(C(=O)O)cc3)cc21
InChIKey
YTFHCXIPDIHOIA-DHZHZOJOSA-N
InChI
InChI=1S/C27H30N2O2/c1-26(2)12-13-27(3,4)24-17-22(18-29-15-5-14-28-29)21(16-23(24)26)11-8-19-6-9-20(10-7-19)25(30)31/h5-11,14-17H,12-13,18H2,1-4H3,(H,30,31)/b11-8+

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Names and synonyms

8 names
  • Benzoic acid, 4-[(1E)-2-[5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-3-(1H-pyrazol-1-ylmethyl)-2-naphthalenyl]ethenyl]-
  • 4-[(1E)-2-[5,6,7,8-Tetrahydro-5,5,8,8-tetramethyl-3-(1H-pyrazol-1-ylmethyl)-2-naphthalenyl]ethenyl]benzoic acid
  • R 667
  • Ro 3300074
  • 4-{(1E)-2-[5,5,8,8-Tetramethyl-3-(1H-pyrazol-1-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]ethenyl}benzoicacid
  • CLM 001
  • IPN 60120
  • Sohonos

Work with Palovarotene

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

Ttnpb71441-28-646 % similar 4-[[(5,6,7,8-Tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)carbonyl]amino]benzoic acid102121-60-840 % similar Tamibarotene94497-51-540 % similar Bexarotene153559-49-040 % similar 4,4'-Stilbenedicarboxylic acid133005-88-639 % similar 4-(2-Carboxyethenyl)benzoic acid19675-63-933 % similar 4-Carboxybenzaldehyde619-66-931 % similar Para-tert-butylbenzoic acid98-73-730 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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