2-[[2-[3-(4-butylphenyl)phenyl]acetyl]amino]-4-chlorobenzoic acid

C25H24ClNO3 — CID 146620035

IUPAC2-[[2-[3-(4-butylphenyl)phenyl]acetyl]amino]-4-chlorobenzoic acid
SMILESCCCCc1ccc(-c2cccc(CC(=O)Nc3cc(Cl)ccc3C(=O)O)c2)cc1
InChIInChI=1S/C25H24ClNO3/c1-2-3-5-17-8-10-19(11-9-17)20-7-4-6-18(14-20)15-24(28)27-23-16-21(26)12-13-22(23)25(29)30/h4,6-14,16H,2-3,5,15H2,1H3,(H,27,28)(H,29,30)
InChIKeySIZAMNGDFJMBOC-UHFFFAOYSA-N
MW421.92 g/mol
LogP6.23
Rot. Bonds8

About 2-[[2-[3-(4-butylphenyl)phenyl]acetyl]amino]-4-chlorobenzoic acid

2-[[2-[3-(4-butylphenyl)phenyl]acetyl]amino]-4-chlorobenzoic acid (PubChem CID 146620035) has the molecular formula C25H24ClNO3 and a molecular weight of 421.92 g/mol. Its IUPAC name is 2-[[2-[3-(4-butylphenyl)phenyl]acetyl]amino]-4-chlorobenzoic acid.

Molecular Properties

Compound Name2-[[2-[3-(4-butylphenyl)phenyl]acetyl]amino]-4-chlorobenzoic acid
PubChem CID146620035
Molecular FormulaC25H24ClNO3
Molecular Weight421.92 g/mol
Exact Mass421.14
IUPAC Name2-[[2-[3-(4-butylphenyl)phenyl]acetyl]amino]-4-chlorobenzoic acid
SMILESCCCCc1ccc(-c2cccc(CC(=O)Nc3cc(Cl)ccc3C(=O)O)c2)cc1
InChIInChI=1S/C25H24ClNO3/c1-2-3-5-17-8-10-19(11-9-17)20-7-4-6-18(14-20)15-24(28)27-23-16-21(26)12-13-22(23)25(29)30/h4,6-14,16H,2-3,5,15H2,1H3,(H,27,28)(H,29,30)
InChIKeySIZAMNGDFJMBOC-UHFFFAOYSA-N
XLogP6.23
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.92
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-2-[(2-phenylacetyl)amino]benzoic acid
CID 3880553
3-[[2-[4-(4-butylphenyl)phenyl]acetyl]amino]naphthalene-2-carboxylic acid
CID 146620058
2-[3-[4-(4-tert-butylphenyl)phenyl]propanoylamino]-4-chlorobenzoic acid
CID 146620024
4-chloro-2-[[2-(4-hydroxyphenyl)acetyl]amino]benzoic acid
CID 28934159
3-(4-butylphenyl)benzoic acid
CID 2757303
1-butyl-3-(4-pentylphenyl)benzene
CID 123269594
2-[[2-[3-(4-chlorophenyl)phenyl]acetyl]amino]-2-methylpropanoic acid
CID 134589022
4-chloro-2-[[2-(1-phenylethylsulfanyl)acetyl]amino]benzoic acid
CID 17341374
3-[[2-(4-chlorophenyl)acetyl]amino]-2-methylbenzoic acid
CID 974933
methyl 4-chloro-2-[[2-(3-phenoxyphenyl)acetyl]amino]benzoate
CID 10023622
2-[(4-chloro-2-hydroxybenzoyl)amino]-4-phenylbenzoic acid
CID 46853577
1-butyl-4-(4-chlorophenyl)benzene
CID 71329795

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-(4-butylphenyl)phenyl]acetyl]amino]-4-chlorobenzoic acid?
The IUPAC name of 2-[[2-[3-(4-butylphenyl)phenyl]acetyl]amino]-4-chlorobenzoic acid (CID 146620035) is 2-[[2-[3-(4-butylphenyl)phenyl]acetyl]amino]-4-chlorobenzoic acid.
What is the SMILES notation for 2-[[2-[3-(4-butylphenyl)phenyl]acetyl]amino]-4-chlorobenzoic acid?
The canonical SMILES for 2-[[2-[3-(4-butylphenyl)phenyl]acetyl]amino]-4-chlorobenzoic acid is CCCCc1ccc(-c2cccc(CC(=O)Nc3cc(Cl)ccc3C(=O)O)c2)cc1.
What is the InChIKey of 2-[[2-[3-(4-butylphenyl)phenyl]acetyl]amino]-4-chlorobenzoic acid?
The InChIKey is SIZAMNGDFJMBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClNO3/c1-2-3-5-17-8-10-19(11-9-17)20-7-4-6-18(14-20)15-24(28)27-23-16-21(26)12-13-22(23)25(29)30/h4,6-14,16H,2-3,5,15H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 2-[[2-[3-(4-butylphenyl)phenyl]acetyl]amino]-4-chlorobenzoic acid?
2-[[2-[3-(4-butylphenyl)phenyl]acetyl]amino]-4-chlorobenzoic acid has a molecular weight of 421.92 g/mol, XLogP of 6.23, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-(4-butylphenyl)phenyl]acetyl]amino]-4-chlorobenzoic acid is sourced from PubChem (CID 146620035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).