2-[[4-[(4-ethylphenyl)methoxy]-2,3-dimethylbenzoyl]amino]-4-phenoxybutanoic acid

C28H31NO5 — CID 67659975

IUPAC2-[[4-[(4-ethylphenyl)methoxy]-2,3-dimethylbenzoyl]amino]-4-phenoxybutanoic acid
SMILESCCc1ccc(COc2ccc(C(=O)NC(CCOc3ccccc3)C(=O)O)c(C)c2C)cc1
InChIInChI=1S/C28H31NO5/c1-4-21-10-12-22(13-11-21)18-34-26-15-14-24(19(2)20(26)3)27(30)29-25(28(31)32)16-17-33-23-8-6-5-7-9-23/h5-15,25H,4,16-18H2,1-3H3,(H,29,30)(H,31,32)
InChIKeyOTCMXCQNUHRFMJ-UHFFFAOYSA-N
MW461.56 g/mol
LogP5.10
Rot. Bonds11

About 2-[[4-[(4-ethylphenyl)methoxy]-2,3-dimethylbenzoyl]amino]-4-phenoxybutanoic acid

2-[[4-[(4-ethylphenyl)methoxy]-2,3-dimethylbenzoyl]amino]-4-phenoxybutanoic acid (PubChem CID 67659975) has the molecular formula C28H31NO5 and a molecular weight of 461.56 g/mol. Its IUPAC name is 2-[[4-[(4-ethylphenyl)methoxy]-2,3-dimethylbenzoyl]amino]-4-phenoxybutanoic acid.

Molecular Properties

Compound Name2-[[4-[(4-ethylphenyl)methoxy]-2,3-dimethylbenzoyl]amino]-4-phenoxybutanoic acid
PubChem CID67659975
Molecular FormulaC28H31NO5
Molecular Weight461.56 g/mol
Exact Mass461.22
IUPAC Name2-[[4-[(4-ethylphenyl)methoxy]-2,3-dimethylbenzoyl]amino]-4-phenoxybutanoic acid
SMILESCCc1ccc(COc2ccc(C(=O)NC(CCOc3ccccc3)C(=O)O)c(C)c2C)cc1
InChIInChI=1S/C28H31NO5/c1-4-21-10-12-22(13-11-21)18-34-26-15-14-24(19(2)20(26)3)27(30)29-25(28(31)32)16-17-33-23-8-6-5-7-9-23/h5-15,25H,4,16-18H2,1-3H3,(H,29,30)(H,31,32)
InChIKeyOTCMXCQNUHRFMJ-UHFFFAOYSA-N
XLogP5.10
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[4-[(4-ethylphenyl)methoxy]-2,3-dimethylbenzoyl]amino]-4-phenoxybutanoic 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

2-[[2,3-dimethyl-4-[(2-methylphenyl)methoxy]benzoyl]amino]butanoic acid
CID 67659772
(2S)-2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]-4-hydroxybutanoic acid
CID 90395237
4-[2-[[2,3-dimethyl-4-[(4-propylphenyl)methoxy]benzoyl]amino]phenoxy]butanoic acid
CID 14695014
2-[(2-methyl-4-phenoxybutanoyl)amino]butanoic acid
CID 119224246
2-[(4-ethylbenzoyl)amino]-5-methoxypentanoic acid
CID 81077077
N-(4-ethylphenyl)-4-(phenoxymethyl)benzamide
CID 2195613
4-(2-ethylphenoxy)-2-(naphthalene-2-carbonylamino)butanoic acid
CID 143212332
methyl 3-hydroxy-2-methyl-4-phenylmethoxybenzoate
CID 141491385
4-[(4-chlorophenyl)methoxy]-2,3-dimethylbenzamide
CID 23219702
(2S)-2-[[5-bromo-2-[(4-methylphenyl)methoxy]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 58718054
(2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 54452131
2-[(2-iodobenzoyl)amino]-4-methoxybutanoic acid
CID 55076619

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-ethylphenyl)methoxy]-2,3-dimethylbenzoyl]amino]-4-phenoxybutanoic acid?
The IUPAC name of 2-[[4-[(4-ethylphenyl)methoxy]-2,3-dimethylbenzoyl]amino]-4-phenoxybutanoic acid (CID 67659975) is 2-[[4-[(4-ethylphenyl)methoxy]-2,3-dimethylbenzoyl]amino]-4-phenoxybutanoic acid.
What is the SMILES notation for 2-[[4-[(4-ethylphenyl)methoxy]-2,3-dimethylbenzoyl]amino]-4-phenoxybutanoic acid?
The canonical SMILES for 2-[[4-[(4-ethylphenyl)methoxy]-2,3-dimethylbenzoyl]amino]-4-phenoxybutanoic acid is CCc1ccc(COc2ccc(C(=O)NC(CCOc3ccccc3)C(=O)O)c(C)c2C)cc1.
What is the InChIKey of 2-[[4-[(4-ethylphenyl)methoxy]-2,3-dimethylbenzoyl]amino]-4-phenoxybutanoic acid?
The InChIKey is OTCMXCQNUHRFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO5/c1-4-21-10-12-22(13-11-21)18-34-26-15-14-24(19(2)20(26)3)27(30)29-25(28(31)32)16-17-33-23-8-6-5-7-9-23/h5-15,25H,4,16-18H2,1-3H3,(H,29,30)(H,31,32).
What are the key properties of 2-[[4-[(4-ethylphenyl)methoxy]-2,3-dimethylbenzoyl]amino]-4-phenoxybutanoic acid?
2-[[4-[(4-ethylphenyl)methoxy]-2,3-dimethylbenzoyl]amino]-4-phenoxybutanoic acid has a molecular weight of 461.56 g/mol, XLogP of 5.10, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-ethylphenyl)methoxy]-2,3-dimethylbenzoyl]amino]-4-phenoxybutanoic acid is sourced from PubChem (CID 67659975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).