4-[4-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]phenyl]-4-oxo-2-phenylbutanoic acid

C31H28N2O5 — CID 143314528

IUPAC4-[4-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]phenyl]-4-oxo-2-phenylbutanoic acid
SMILESCCOc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(=O)CC(C(=O)O)c3ccccc3)cc2)cc1
InChIInChI=1S/C31H28N2O5/c1-2-38-29-11-7-6-10-27(29)33-31(37)32-25-18-16-22(17-19-25)21-12-14-24(15-13-21)28(34)20-26(30(35)36)23-8-4-3-5-9-23/h3-19,26H,2,20H2,1H3,(H,35,36)(H2,32,33,37)
InChIKeyUFEQEIADJVXTON-UHFFFAOYSA-N
MW508.57 g/mol
LogP6.84
Rot. Bonds10

About 4-[4-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]phenyl]-4-oxo-2-phenylbutanoic acid

4-[4-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]phenyl]-4-oxo-2-phenylbutanoic acid (PubChem CID 143314528) has the molecular formula C31H28N2O5 and a molecular weight of 508.57 g/mol. Its IUPAC name is 4-[4-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]phenyl]-4-oxo-2-phenylbutanoic acid.

Molecular Properties

Compound Name4-[4-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]phenyl]-4-oxo-2-phenylbutanoic acid
PubChem CID143314528
Molecular FormulaC31H28N2O5
Molecular Weight508.57 g/mol
Exact Mass508.20
IUPAC Name4-[4-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]phenyl]-4-oxo-2-phenylbutanoic acid
SMILESCCOc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(=O)CC(C(=O)O)c3ccccc3)cc2)cc1
InChIInChI=1S/C31H28N2O5/c1-2-38-29-11-7-6-10-27(29)33-31(37)32-25-18-16-22(17-19-25)21-12-14-24(15-13-21)28(34)20-26(30(35)36)23-8-4-3-5-9-23/h3-19,26H,2,20H2,1H3,(H,35,36)(H2,32,33,37)
InChIKeyUFEQEIADJVXTON-UHFFFAOYSA-N
XLogP6.84
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.57
LogP ≤ 56.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-ethoxyphenyl)-3-(4-phenylphenyl)urea
CID 108867158
(2S)-2-[[4-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 59483367
1-[4-(dimethylamino)phenyl]-3-(2-ethoxyphenyl)urea
CID 108894849
1-benzhydryl-3-(2-ethoxyphenyl)urea
CID 108867539
1-(3,4-diethoxyphenyl)-3-(4-phenylphenyl)urea
CID 108867070
(2S)-2-amino-N-(2-ethoxyphenyl)-2-phenylacetamide
CID 22691717
(2S)-4-oxo-2,4-diphenylbutanoic acid
CID 6950859
1-(2-ethoxyphenyl)-3-[4-[(4-methylphenyl)sulfonylamino]phenyl]urea
CID 2209483
N-(2-ethoxyphenyl)-4-[(4-methoxybenzoyl)amino]benzamide
CID 2222263
4-(2-ethoxyanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103496044
1-(2-butoxyphenyl)-3-phenylurea
CID 17087022
[(1R)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 30826254

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]phenyl]-4-oxo-2-phenylbutanoic acid?
The IUPAC name of 4-[4-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]phenyl]-4-oxo-2-phenylbutanoic acid (CID 143314528) is 4-[4-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]phenyl]-4-oxo-2-phenylbutanoic acid.
What is the SMILES notation for 4-[4-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]phenyl]-4-oxo-2-phenylbutanoic acid?
The canonical SMILES for 4-[4-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]phenyl]-4-oxo-2-phenylbutanoic acid is CCOc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(=O)CC(C(=O)O)c3ccccc3)cc2)cc1.
What is the InChIKey of 4-[4-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]phenyl]-4-oxo-2-phenylbutanoic acid?
The InChIKey is UFEQEIADJVXTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O5/c1-2-38-29-11-7-6-10-27(29)33-31(37)32-25-18-16-22(17-19-25)21-12-14-24(15-13-21)28(34)20-26(30(35)36)23-8-4-3-5-9-23/h3-19,26H,2,20H2,1H3,(H,35,36)(H2,32,33,37).
What are the key properties of 4-[4-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]phenyl]-4-oxo-2-phenylbutanoic acid?
4-[4-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]phenyl]-4-oxo-2-phenylbutanoic acid has a molecular weight of 508.57 g/mol, XLogP of 6.84, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]phenyl]-4-oxo-2-phenylbutanoic acid is sourced from PubChem (CID 143314528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).