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

C21H17NO3 — CID 10830342

IUPAC3-carbamoyl-5-[3-(4-methylphenyl)phenyl]benzoic acid
SMILESCc1ccc(-c2cccc(-c3cc(C(N)=O)cc(C(=O)O)c3)c2)cc1
InChIInChI=1S/C21H17NO3/c1-13-5-7-14(8-6-13)15-3-2-4-16(9-15)17-10-18(20(22)23)12-19(11-17)21(24)25/h2-12H,1H3,(H2,22,23)(H,24,25)
InChIKeyRYSLAQISVNDTBT-UHFFFAOYSA-N
MW331.37 g/mol
LogP4.13
Rot. Bonds4

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

3-carbamoyl-5-[3-(4-methylphenyl)phenyl]benzoic acid (PubChem CID 10830342) has the molecular formula C21H17NO3 and a molecular weight of 331.37 g/mol. Its IUPAC name is 3-carbamoyl-5-[3-(4-methylphenyl)phenyl]benzoic acid.

Molecular Properties

Compound Name3-carbamoyl-5-[3-(4-methylphenyl)phenyl]benzoic acid
PubChem CID10830342
Molecular FormulaC21H17NO3
Molecular Weight331.37 g/mol
Exact Mass331.12
IUPAC Name3-carbamoyl-5-[3-(4-methylphenyl)phenyl]benzoic acid
SMILESCc1ccc(-c2cccc(-c3cc(C(N)=O)cc(C(=O)O)c3)c2)cc1
InChIInChI=1S/C21H17NO3/c1-13-5-7-14(8-6-13)15-3-2-4-16(9-15)17-10-18(20(22)23)12-19(11-17)21(24)25/h2-12H,1H3,(H2,22,23)(H,24,25)
InChIKeyRYSLAQISVNDTBT-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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Frequently Asked Questions

What is the IUPAC name of 3-carbamoyl-5-[3-(4-methylphenyl)phenyl]benzoic acid?
The IUPAC name of 3-carbamoyl-5-[3-(4-methylphenyl)phenyl]benzoic acid (CID 10830342) is 3-carbamoyl-5-[3-(4-methylphenyl)phenyl]benzoic acid.
What is the SMILES notation for 3-carbamoyl-5-[3-(4-methylphenyl)phenyl]benzoic acid?
The canonical SMILES for 3-carbamoyl-5-[3-(4-methylphenyl)phenyl]benzoic acid is Cc1ccc(-c2cccc(-c3cc(C(N)=O)cc(C(=O)O)c3)c2)cc1.
What is the InChIKey of 3-carbamoyl-5-[3-(4-methylphenyl)phenyl]benzoic acid?
The InChIKey is RYSLAQISVNDTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO3/c1-13-5-7-14(8-6-13)15-3-2-4-16(9-15)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-[3-(4-methylphenyl)phenyl]benzoic acid?
3-carbamoyl-5-[3-(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-[3-(4-methylphenyl)phenyl]benzoic acid is sourced from PubChem (CID 10830342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).