5-(4-(4-(Prop-2-yn-1-yloxy)benzoyl)phenoxy)pentanoic acid

C₂₁H₂₀O₅CAS 2140866-79-9352.39 g/mol

Open in Covalent MOL file

Alkyne Carboxylic acid Ether Ketone

Properties

Molecular formula: C₂₁H₂₀O₅
Molar mass: 352.39 g/mol
Exact mass: 352.1311 Da
logP: 3.56Crippen estimate
Polar surface area: 72.8 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 10

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers

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

Precautionary statements

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364

Identifiers

CAS number

2140866-79-9

SMILES

C#CCOC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)OCCCCC(=O)O

InChIKey

PVDBYWSDYKTIBJ-UHFFFAOYSA-N

InChI

InChI=1S/C21H20O5/c1-2-14-25-18-10-6-16(7-11-18)21(24)17-8-12-19(13-9-17)26-15-4-3-5-20(22)23/h1,6-13H,3-5,14-15H2,(H,22,23)

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with 5-(4-(4-(Prop-2-yn-1-yloxy)benzoyl)phenoxy)pentanoic acid

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

4-Phenoxybutyric acid6303-58-850 % similar 3-(4-Fluorophenoxy)propanoic acid1579-78-846 % similar 3-(4-Chlorophenoxy)propanoic acid3284-79-543 % similar 3-Phenoxypropionic acid7170-38-943 % similar 4-(4-Ethoxyphenyl)-4-oxobutanoic acid53623-37-342 % similar 6-Heptynoic acid30964-00-242 % similar 3-(4-Hydroxymethylphenoxy)propionic acid101366-61-442 % similar Omnipol BP515136-48-842 % similar

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

Same formula

(-)-Corey lactone31752-99-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook