2-[3-[4-(4-tert-butylphenyl)phenyl]propanoylamino]-4-chlorobenzoic acid

C26H26ClNO3 — CID 146620024

IUPAC2-[3-[4-(4-tert-butylphenyl)phenyl]propanoylamino]-4-chlorobenzoic acid
SMILESCC(C)(C)c1ccc(-c2ccc(CCC(=O)Nc3cc(Cl)ccc3C(=O)O)cc2)cc1
InChIInChI=1S/C26H26ClNO3/c1-26(2,3)20-11-9-19(10-12-20)18-7-4-17(5-8-18)6-15-24(29)28-23-16-21(27)13-14-22(23)25(30)31/h4-5,7-14,16H,6,15H2,1-3H3,(H,28,29)(H,30,31)
InChIKeyOVCQNKMVHGQJFW-UHFFFAOYSA-N
MW435.95 g/mol
LogP6.57
Rot. Bonds6

About 2-[3-[4-(4-tert-butylphenyl)phenyl]propanoylamino]-4-chlorobenzoic acid

2-[3-[4-(4-tert-butylphenyl)phenyl]propanoylamino]-4-chlorobenzoic acid (PubChem CID 146620024) has the molecular formula C26H26ClNO3 and a molecular weight of 435.95 g/mol. Its IUPAC name is 2-[3-[4-(4-tert-butylphenyl)phenyl]propanoylamino]-4-chlorobenzoic acid.

Molecular Properties

Compound Name2-[3-[4-(4-tert-butylphenyl)phenyl]propanoylamino]-4-chlorobenzoic acid
PubChem CID146620024
Molecular FormulaC26H26ClNO3
Molecular Weight435.95 g/mol
Exact Mass435.16
IUPAC Name2-[3-[4-(4-tert-butylphenyl)phenyl]propanoylamino]-4-chlorobenzoic acid
SMILESCC(C)(C)c1ccc(-c2ccc(CCC(=O)Nc3cc(Cl)ccc3C(=O)O)cc2)cc1
InChIInChI=1S/C26H26ClNO3/c1-26(2,3)20-11-9-19(10-12-20)18-7-4-17(5-8-18)6-15-24(29)28-23-16-21(27)13-14-22(23)25(30)31/h4-5,7-14,16H,6,15H2,1-3H3,(H,28,29)(H,30,31)
InChIKeyOVCQNKMVHGQJFW-UHFFFAOYSA-N
XLogP6.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.95
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-chloro-2-[3-[4-(trifluoromethyl)phenyl]propanoylamino]benzoic acid
CID 141007949
3-(4-tert-butylphenyl)-N-(4-chlorophenyl)propanamide
CID 19221191
3-(4-tert-butylphenyl)-N-(3-chlorophenyl)propanamide
CID 19221190
2-[[2-[3-(4-butylphenyl)phenyl]acetyl]amino]-4-chlorobenzoic acid
CID 146620035
3-(4-tert-butylphenyl)-N-(2-chlorophenyl)propanamide
CID 19221189
4-chloro-2-(3-methylsulfanylpropanoylamino)benzoic acid
CID 28777632
5-chloro-2-[3-(4-methoxyphenyl)propanoylamino]benzoic acid
CID 141008038
2-(3-acetamidopropanoylamino)-4-chlorobenzoic acid
CID 43170489
4-chloro-2-[(3-methoxy-3-methylbutanoyl)amino]benzoic acid
CID 103018039
4-chloro-2-[[2-(4-hydroxyphenyl)acetyl]amino]benzoic acid
CID 28934159
3-[3-(4-phenylphenyl)propanoylamino]naphthalene-2-carboxylic acid
CID 146620003
N-(2-bromo-5-chlorophenyl)-3-(4-methylphenyl)propanamide
CID 81272017

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-tert-butylphenyl)phenyl]propanoylamino]-4-chlorobenzoic acid?
The IUPAC name of 2-[3-[4-(4-tert-butylphenyl)phenyl]propanoylamino]-4-chlorobenzoic acid (CID 146620024) is 2-[3-[4-(4-tert-butylphenyl)phenyl]propanoylamino]-4-chlorobenzoic acid.
What is the SMILES notation for 2-[3-[4-(4-tert-butylphenyl)phenyl]propanoylamino]-4-chlorobenzoic acid?
The canonical SMILES for 2-[3-[4-(4-tert-butylphenyl)phenyl]propanoylamino]-4-chlorobenzoic acid is CC(C)(C)c1ccc(-c2ccc(CCC(=O)Nc3cc(Cl)ccc3C(=O)O)cc2)cc1.
What is the InChIKey of 2-[3-[4-(4-tert-butylphenyl)phenyl]propanoylamino]-4-chlorobenzoic acid?
The InChIKey is OVCQNKMVHGQJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClNO3/c1-26(2,3)20-11-9-19(10-12-20)18-7-4-17(5-8-18)6-15-24(29)28-23-16-21(27)13-14-22(23)25(30)31/h4-5,7-14,16H,6,15H2,1-3H3,(H,28,29)(H,30,31).
What are the key properties of 2-[3-[4-(4-tert-butylphenyl)phenyl]propanoylamino]-4-chlorobenzoic acid?
2-[3-[4-(4-tert-butylphenyl)phenyl]propanoylamino]-4-chlorobenzoic acid has a molecular weight of 435.95 g/mol, XLogP of 6.57, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4-tert-butylphenyl)phenyl]propanoylamino]-4-chlorobenzoic acid is sourced from PubChem (CID 146620024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).