3-imidazol-1-yl-5-[(4-methylbenzoyl)amino]benzoic acid

C18H15N3O3 — CID 171782834

IUPAC3-imidazol-1-yl-5-[(4-methylbenzoyl)amino]benzoic acid
SMILESCc1ccc(C(=O)Nc2cc(C(=O)O)cc(-n3ccnc3)c2)cc1
InChIInChI=1S/C18H15N3O3/c1-12-2-4-13(5-3-12)17(22)20-15-8-14(18(23)24)9-16(10-15)21-7-6-19-11-21/h2-11H,1H3,(H,20,22)(H,23,24)
InChIKeyMJXXRMKNIFVVFC-UHFFFAOYSA-N
MW321.34 g/mol
LogP3.13
Rot. Bonds4

About 3-imidazol-1-yl-5-[(4-methylbenzoyl)amino]benzoic acid

3-imidazol-1-yl-5-[(4-methylbenzoyl)amino]benzoic acid (PubChem CID 171782834) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is 3-imidazol-1-yl-5-[(4-methylbenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name3-imidazol-1-yl-5-[(4-methylbenzoyl)amino]benzoic acid
PubChem CID171782834
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Name3-imidazol-1-yl-5-[(4-methylbenzoyl)amino]benzoic acid
SMILESCc1ccc(C(=O)Nc2cc(C(=O)O)cc(-n3ccnc3)c2)cc1
InChIInChI=1S/C18H15N3O3/c1-12-2-4-13(5-3-12)17(22)20-15-8-14(18(23)24)9-16(10-15)21-7-6-19-11-21/h2-11H,1H3,(H,20,22)(H,23,24)
InChIKeyMJXXRMKNIFVVFC-UHFFFAOYSA-N
XLogP3.13
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-imidazol-1-yl-5-[(4-methylbenzoyl)amino]benzoic acid?
The IUPAC name of 3-imidazol-1-yl-5-[(4-methylbenzoyl)amino]benzoic acid (CID 171782834) is 3-imidazol-1-yl-5-[(4-methylbenzoyl)amino]benzoic acid.
What is the SMILES notation for 3-imidazol-1-yl-5-[(4-methylbenzoyl)amino]benzoic acid?
The canonical SMILES for 3-imidazol-1-yl-5-[(4-methylbenzoyl)amino]benzoic acid is Cc1ccc(C(=O)Nc2cc(C(=O)O)cc(-n3ccnc3)c2)cc1.
What is the InChIKey of 3-imidazol-1-yl-5-[(4-methylbenzoyl)amino]benzoic acid?
The InChIKey is MJXXRMKNIFVVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3/c1-12-2-4-13(5-3-12)17(22)20-15-8-14(18(23)24)9-16(10-15)21-7-6-19-11-21/h2-11H,1H3,(H,20,22)(H,23,24).
What are the key properties of 3-imidazol-1-yl-5-[(4-methylbenzoyl)amino]benzoic acid?
3-imidazol-1-yl-5-[(4-methylbenzoyl)amino]benzoic acid has a molecular weight of 321.34 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imidazol-1-yl-5-[(4-methylbenzoyl)amino]benzoic acid is sourced from PubChem (CID 171782834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).