3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid

C18H17NO4 — CID 2766023

IUPAC3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid
SMILESCOc1ccc(C(CC(=O)O)N2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C18H17NO4/c1-23-14-8-6-12(7-9-14)16(10-17(20)21)19-11-13-4-2-3-5-15(13)18(19)22/h2-9,16H,10-11H2,1H3,(H,20,21)
InChIKeyKSFHVIUSXNPGHA-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.87
Rot. Bonds5

About 3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid

3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid (PubChem CID 2766023) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid
PubChem CID2766023
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid
SMILESCOc1ccc(C(CC(=O)O)N2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C18H17NO4/c1-23-14-8-6-12(7-9-14)16(10-17(20)21)19-11-13-4-2-3-5-15(13)18(19)22/h2-9,16H,10-11H2,1H3,(H,20,21)
InChIKeyKSFHVIUSXNPGHA-UHFFFAOYSA-N
XLogP2.87
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-methoxybenzyl)phthalimide
CID 519849
3-Pyrrolidinecarboxylic acid, 1-(4-methoxybenzoyl)-2-oxo-4-phenyl-, ethyl ester
CID 2842756
2-(2-(1,3-Dioxo-1,3-Dihydro-2h-Isoindol-2-Yl)Ethyl)-4-(4'-Ethoxy-1,1'-Biphenyl-4-Yl)-4-Oxobutanoic Acid
CID 448384
1-(4-Methoxybenzoyl)-4-phenylpyrrolidin-2-one
CID 3537198
2-(4-Methoxybenzyl)-1,3-dioxoisoindoline-5-carboxylic acid
CID 748433
5-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]-2-methoxybenzoic acid
CID 2451164
N-(2-(3,4-Dimethoxyphenyl)ethyl)phthalimide
CID 3996345
3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(2-methoxybenzyl)propanamide
CID 757368
3-methoxy-2-(4-methoxybenzyl)-2,3-dihydro-1H-isoindol-1-one
CID 3653878
2-[3-Hydroxy-1-(4-methoxyphenyl)propyl]-1-isoindolinone
CID 3775723
4-Methoxy-beta-[(2-phenylacetyl)amino]benzenepropanoic acid
CID 3237759
2-[2-(4-methoxyphenyl)-2-oxoethyl]-1H-isoindole-1,3(2H)-dione
CID 2815658

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid?
The IUPAC name of 3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid (CID 2766023) is 3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid.
What is the SMILES notation for 3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid?
The canonical SMILES for 3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid is COc1ccc(C(CC(=O)O)N2Cc3ccccc3C2=O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid?
The InChIKey is KSFHVIUSXNPGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-23-14-8-6-12(7-9-14)16(10-17(20)21)19-11-13-4-2-3-5-15(13)18(19)22/h2-9,16H,10-11H2,1H3,(H,20,21).
What are the key properties of 3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid?
3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid has a molecular weight of 311.34 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid is sourced from PubChem (CID 2766023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).