Benzenepropanoic acid, 5-[4-(cyclopentyloxy)-2-hydroxybenzoyl]-2-[(2,3-dihydro-3-oxo-1,2-benzisoxazol-6-yl)methoxy]-

C₂₉H₂₇NO₈CAS 530141-72-1517.53 g/mol

Open in Covalent MOL file

Carboxylic acid Ether Ketone Phenol

Properties

Molecular formula: C₂₉H₂₇NO₈
Molar mass: 517.53 g/mol
Exact mass: 517.1737 Da
logP: 4.98Crippen estimate
Polar surface area: 139.1 Å²
H-bond donors / acceptors: 3 / 7
Rotatable bonds: 10

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

530141-72-1

SMILES

C1CCC(C1)OC2=CC(=C(C=C2)C(=O)C3=CC(=C(C=C3)OCC4=CC5=C(C=C4)C(=O)NO5)CCC(=O)O)O

InChIKey

DALCQQSLNPLQFZ-UHFFFAOYSA-N

InChI

InChI=1S/C29H27NO8/c31-24-15-21(37-20-3-1-2-4-20)8-10-22(24)28(34)19-6-11-25(18(14-19)7-12-27(32)33)36-16-17-5-9-23-26(13-17)38-30-29(23)35/h5-6,8-11,13-15,20,31H,1-4,7,12,16H2,(H,30,35)(H,32,33)

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Work with Benzenepropanoic acid, 5-[4-(cyclopentyloxy)-2-hydroxybenzoyl]-2-[(2,3-dihydro-3-oxo-1,2-benzisoxazol-6-yl)methoxy]-

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

3-(2,5-Dimethoxyphenyl)propionic acid10538-49-531 % similar [4-[(2-Ethylhexyl)oxy]-2-hydroxyphenyl]phenylmethanone2549-90-830 % similar

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

Elsewhere

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