3-(3-amino-4-benzoylphenyl)-4-methylbenzoic acid

C21H17NO3 — CID 68638646

IUPAC3-(3-amino-4-benzoylphenyl)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1-c1ccc(C(=O)c2ccccc2)c(N)c1
InChIInChI=1S/C21H17NO3/c1-13-7-8-16(21(24)25)11-18(13)15-9-10-17(19(22)12-15)20(23)14-5-3-2-4-6-14/h2-12H,22H2,1H3,(H,24,25)
InChIKeyOPOAJLCIHNIMLJ-UHFFFAOYSA-N
MW331.37 g/mol
LogP4.17
Rot. Bonds4

About 3-(3-amino-4-benzoylphenyl)-4-methylbenzoic acid

3-(3-amino-4-benzoylphenyl)-4-methylbenzoic acid (PubChem CID 68638646) has the molecular formula C21H17NO3 and a molecular weight of 331.37 g/mol. Its IUPAC name is 3-(3-amino-4-benzoylphenyl)-4-methylbenzoic acid.

Molecular Properties

Compound Name3-(3-amino-4-benzoylphenyl)-4-methylbenzoic acid
PubChem CID68638646
Molecular FormulaC21H17NO3
Molecular Weight331.37 g/mol
Exact Mass331.12
IUPAC Name3-(3-amino-4-benzoylphenyl)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1-c1ccc(C(=O)c2ccccc2)c(N)c1
InChIInChI=1S/C21H17NO3/c1-13-7-8-16(21(24)25)11-18(13)15-9-10-17(19(22)12-15)20(23)14-5-3-2-4-6-14/h2-12H,22H2,1H3,(H,24,25)
InChIKeyOPOAJLCIHNIMLJ-UHFFFAOYSA-N
XLogP4.17
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-diethylphenyl)-4-methylbenzoic acid
CID 115482483
3-(2,5-dimethylphenyl)benzoic acid
CID 39246828
4-methyl-3-(4-propan-2-ylphenyl)benzoic acid
CID 67519519
4-benzoyl-6-(4-methylbenzoyl)benzene-1,3-dicarboxylic acid
CID 23586588
2-benzoyl-5-(4-methylbenzoyl)terephthalic acid
CID 23586512
4-(3-benzoyl-4-hydroxy-5-methylphenyl)benzoic acid
CID 139839153
4-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzoic acid
CID 146521368
4-methyl-3-quinazolin-6-ylbenzoic acid
CID 58829177
4-methyl-3-quinolin-7-ylbenzoic acid
CID 81475808
(2-aminophenyl)-phenylmethanone
CID 158207972
(4-amino-3-methylphenyl)-(4-phenylphenyl)methanone
CID 91678510
2-(2-aminobenzoyl)terephthalic acid
CID 139660056

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-4-benzoylphenyl)-4-methylbenzoic acid?
The IUPAC name of 3-(3-amino-4-benzoylphenyl)-4-methylbenzoic acid (CID 68638646) is 3-(3-amino-4-benzoylphenyl)-4-methylbenzoic acid.
What is the SMILES notation for 3-(3-amino-4-benzoylphenyl)-4-methylbenzoic acid?
The canonical SMILES for 3-(3-amino-4-benzoylphenyl)-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1-c1ccc(C(=O)c2ccccc2)c(N)c1.
What is the InChIKey of 3-(3-amino-4-benzoylphenyl)-4-methylbenzoic acid?
The InChIKey is OPOAJLCIHNIMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO3/c1-13-7-8-16(21(24)25)11-18(13)15-9-10-17(19(22)12-15)20(23)14-5-3-2-4-6-14/h2-12H,22H2,1H3,(H,24,25).
What are the key properties of 3-(3-amino-4-benzoylphenyl)-4-methylbenzoic acid?
3-(3-amino-4-benzoylphenyl)-4-methylbenzoic acid has a molecular weight of 331.37 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-4-benzoylphenyl)-4-methylbenzoic acid is sourced from PubChem (CID 68638646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).