4-[4-[4-[(4-butylphenyl)carbamoylamino]cyclohexa-2,4-dien-1-yl]-2-methylphenyl]-4-oxo-2-(2-phenylethyl)butanoic acid

C36H40N2O4 — CID 143314307

IUPAC4-[4-[4-[(4-butylphenyl)carbamoylamino]cyclohexa-2,4-dien-1-yl]-2-methylphenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
SMILESCCCCc1ccc(NC(=O)NC2=CCC(c3ccc(C(=O)CC(CCc4ccccc4)C(=O)O)c(C)c3)C=C2)cc1
InChIInChI=1S/C36H40N2O4/c1-3-4-8-27-12-18-31(19-13-27)37-36(42)38-32-20-15-28(16-21-32)29-17-22-33(25(2)23-29)34(39)24-30(35(40)41)14-11-26-9-6-5-7-10-26/h5-7,9-10,12-13,15,17-23,28,30H,3-4,8,11,14,16,24H2,1-2H3,(H,40,41)(H2,37,38,42)
InChIKeyJCCBAISSQXUDLJ-UHFFFAOYSA-N
MW564.73 g/mol
LogP7.99
Rot. Bonds13

About 4-[4-[4-[(4-butylphenyl)carbamoylamino]cyclohexa-2,4-dien-1-yl]-2-methylphenyl]-4-oxo-2-(2-phenylethyl)butanoic acid

4-[4-[4-[(4-butylphenyl)carbamoylamino]cyclohexa-2,4-dien-1-yl]-2-methylphenyl]-4-oxo-2-(2-phenylethyl)butanoic acid (PubChem CID 143314307) has the molecular formula C36H40N2O4 and a molecular weight of 564.73 g/mol. Its IUPAC name is 4-[4-[4-[(4-butylphenyl)carbamoylamino]cyclohexa-2,4-dien-1-yl]-2-methylphenyl]-4-oxo-2-(2-phenylethyl)butanoic acid.

Molecular Properties

Compound Name4-[4-[4-[(4-butylphenyl)carbamoylamino]cyclohexa-2,4-dien-1-yl]-2-methylphenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
PubChem CID143314307
Molecular FormulaC36H40N2O4
Molecular Weight564.73 g/mol
Exact Mass564.30
IUPAC Name4-[4-[4-[(4-butylphenyl)carbamoylamino]cyclohexa-2,4-dien-1-yl]-2-methylphenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
SMILESCCCCc1ccc(NC(=O)NC2=CCC(c3ccc(C(=O)CC(CCc4ccccc4)C(=O)O)c(C)c3)C=C2)cc1
InChIInChI=1S/C36H40N2O4/c1-3-4-8-27-12-18-31(19-13-27)37-36(42)38-32-20-15-28(16-21-32)29-17-22-33(25(2)23-29)34(39)24-30(35(40)41)14-11-26-9-6-5-7-10-26/h5-7,9-10,12-13,15,17-23,28,30H,3-4,8,11,14,16,24H2,1-2H3,(H,40,41)(H2,37,38,42)
InChIKeyJCCBAISSQXUDLJ-UHFFFAOYSA-N
XLogP7.99
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.73
LogP ≤ 57.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-[4-[(4-fluorobenzoyl)amino]phenyl]-2-methylphenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 143314286
4-[4-[6-[(4-ethylphenyl)carbamoylamino]-2-methyl-3-pyridinyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 143314394
4-[4-[2-[(3,4-dimethylphenyl)carbamoylamino]pyrimidin-5-yl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 143314151
1-(4-butylphenyl)-3-(2,4,5-trimethylphenyl)urea
CID 3705190
1-(4-butylphenyl)-3-naphthalen-2-ylurea
CID 17265768
2-[2-[4-[(4-methylbenzoyl)amino]phenyl]-2-oxoethyl]-5-phenylpentanoic acid
CID 22992514
1-(4-butylphenyl)-3-(3,4-dimethylphenyl)urea
CID 108894025
4-[4-[4-[(3,4-difluorophenyl)carbamoylamino]-2-methylphenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 143314384
4-[4-[4-(2-methylpropanoylamino)phenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 143314276
(2R)-4-[4-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 143314456
1-(4-butylphenyl)-3-(4-ethylphenyl)urea
CID 4616049
2-[2-[4-[4-[(4-methylphenyl)carbamoylamino]phenyl]phenyl]-2-oxoethyl]pentanoic acid
CID 143314043

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[(4-butylphenyl)carbamoylamino]cyclohexa-2,4-dien-1-yl]-2-methylphenyl]-4-oxo-2-(2-phenylethyl)butanoic acid?
The IUPAC name of 4-[4-[4-[(4-butylphenyl)carbamoylamino]cyclohexa-2,4-dien-1-yl]-2-methylphenyl]-4-oxo-2-(2-phenylethyl)butanoic acid (CID 143314307) is 4-[4-[4-[(4-butylphenyl)carbamoylamino]cyclohexa-2,4-dien-1-yl]-2-methylphenyl]-4-oxo-2-(2-phenylethyl)butanoic acid.
What is the SMILES notation for 4-[4-[4-[(4-butylphenyl)carbamoylamino]cyclohexa-2,4-dien-1-yl]-2-methylphenyl]-4-oxo-2-(2-phenylethyl)butanoic acid?
The canonical SMILES for 4-[4-[4-[(4-butylphenyl)carbamoylamino]cyclohexa-2,4-dien-1-yl]-2-methylphenyl]-4-oxo-2-(2-phenylethyl)butanoic acid is CCCCc1ccc(NC(=O)NC2=CCC(c3ccc(C(=O)CC(CCc4ccccc4)C(=O)O)c(C)c3)C=C2)cc1.
What is the InChIKey of 4-[4-[4-[(4-butylphenyl)carbamoylamino]cyclohexa-2,4-dien-1-yl]-2-methylphenyl]-4-oxo-2-(2-phenylethyl)butanoic acid?
The InChIKey is JCCBAISSQXUDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N2O4/c1-3-4-8-27-12-18-31(19-13-27)37-36(42)38-32-20-15-28(16-21-32)29-17-22-33(25(2)23-29)34(39)24-30(35(40)41)14-11-26-9-6-5-7-10-26/h5-7,9-10,12-13,15,17-23,28,30H,3-4,8,11,14,16,24H2,1-2H3,(H,40,41)(H2,37,38,42).
What are the key properties of 4-[4-[4-[(4-butylphenyl)carbamoylamino]cyclohexa-2,4-dien-1-yl]-2-methylphenyl]-4-oxo-2-(2-phenylethyl)butanoic acid?
4-[4-[4-[(4-butylphenyl)carbamoylamino]cyclohexa-2,4-dien-1-yl]-2-methylphenyl]-4-oxo-2-(2-phenylethyl)butanoic acid has a molecular weight of 564.73 g/mol, XLogP of 7.99, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[(4-butylphenyl)carbamoylamino]cyclohexa-2,4-dien-1-yl]-2-methylphenyl]-4-oxo-2-(2-phenylethyl)butanoic acid is sourced from PubChem (CID 143314307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).