3-carbamoyl-5-[4-(4-methylphenyl)phenyl]benzoic acid

C21H17NO3 — CID 23647298

IUPAC3-carbamoyl-5-[4-(4-methylphenyl)phenyl]benzoic acid
SMILESCc1ccc(-c2ccc(-c3cc(C(N)=O)cc(C(=O)O)c3)cc2)cc1
InChIInChI=1S/C21H17NO3/c1-13-2-4-14(5-3-13)15-6-8-16(9-7-15)17-10-18(20(22)23)12-19(11-17)21(24)25/h2-12H,1H3,(H2,22,23)(H,24,25)
InChIKeyDLRKWTKJHPRPPF-UHFFFAOYSA-N
MW331.37 g/mol
LogP4.13
Rot. Bonds4

About 3-carbamoyl-5-[4-(4-methylphenyl)phenyl]benzoic acid

3-carbamoyl-5-[4-(4-methylphenyl)phenyl]benzoic acid (PubChem CID 23647298) has the molecular formula C21H17NO3 and a molecular weight of 331.37 g/mol. Its IUPAC name is 3-carbamoyl-5-[4-(4-methylphenyl)phenyl]benzoic acid.

Molecular Properties

Compound Name3-carbamoyl-5-[4-(4-methylphenyl)phenyl]benzoic acid
PubChem CID23647298
Molecular FormulaC21H17NO3
Molecular Weight331.37 g/mol
Exact Mass331.12
IUPAC Name3-carbamoyl-5-[4-(4-methylphenyl)phenyl]benzoic acid
SMILESCc1ccc(-c2ccc(-c3cc(C(N)=O)cc(C(=O)O)c3)cc2)cc1
InChIInChI=1S/C21H17NO3/c1-13-2-4-14(5-3-13)15-6-8-16(9-7-15)17-10-18(20(22)23)12-19(11-17)21(24)25/h2-12H,1H3,(H2,22,23)(H,24,25)
InChIKeyDLRKWTKJHPRPPF-UHFFFAOYSA-N
XLogP4.13
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-(5-Benzyl-2-carbamoyl-phenyl)phenyl]-2-methyl-propanoic acid
CID 129909859
3-(5'-Benzyl-2'-Carbamoylbiphenyl-3-Yl)propanoic Acid
CID 121596332
5-Carbamoyl-1,1':4',1''-terphenyl-3-carboxylic acid
CID 5287459
3-[3-(5-Benzyl-2-carbamoylphenyl)phenyl]-2-methylpropanoic acid
CID 141721984
2-[[3-(5-Benzyl-2-carbamoylphenyl)phenyl]methyl]butanoic acid
CID 141721992
3-(4-Carbamoylphenyl)benzoic acid
CID 126484502
8-Carbamoylnaphthalene-1-carboxylic acid
CID 2777172
3-carbamoyl-5-[3-(3-methylphenyl)phenyl]benzoic Acid
CID 10687946
3-[3-(4-Tert-butylphenyl)phenyl]-5-carbamoylbenzoic acid
CID 10690749
3-carbamoyl-5-[3-(4-methylphenyl)phenyl]benzoic Acid
CID 10830342
3-[3-(5-Benzyl-2-carbamoylphenyl)phenyl]-2-cyclopropylpropanoic acid
CID 155523326
4-[[(4-Phenylbenzoyl)amino]methyl]benzoic acid
CID 17171912

Frequently Asked Questions

What is the IUPAC name of 3-carbamoyl-5-[4-(4-methylphenyl)phenyl]benzoic acid?
The IUPAC name of 3-carbamoyl-5-[4-(4-methylphenyl)phenyl]benzoic acid (CID 23647298) is 3-carbamoyl-5-[4-(4-methylphenyl)phenyl]benzoic acid.
What is the SMILES notation for 3-carbamoyl-5-[4-(4-methylphenyl)phenyl]benzoic acid?
The canonical SMILES for 3-carbamoyl-5-[4-(4-methylphenyl)phenyl]benzoic acid is Cc1ccc(-c2ccc(-c3cc(C(N)=O)cc(C(=O)O)c3)cc2)cc1.
What is the InChIKey of 3-carbamoyl-5-[4-(4-methylphenyl)phenyl]benzoic acid?
The InChIKey is DLRKWTKJHPRPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO3/c1-13-2-4-14(5-3-13)15-6-8-16(9-7-15)17-10-18(20(22)23)12-19(11-17)21(24)25/h2-12H,1H3,(H2,22,23)(H,24,25).
What are the key properties of 3-carbamoyl-5-[4-(4-methylphenyl)phenyl]benzoic acid?
3-carbamoyl-5-[4-(4-methylphenyl)phenyl]benzoic acid has a molecular weight of 331.37 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamoyl-5-[4-(4-methylphenyl)phenyl]benzoic acid is sourced from PubChem (CID 23647298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).