4-methyl-3-[[4-(4-phenylquinazolin-2-yl)benzoyl]amino]benzoic acid

C29H21N3O3 — CID 174610265

IUPAC4-methyl-3-[[4-(4-phenylquinazolin-2-yl)benzoyl]amino]benzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)c1ccc(-c2nc(-c3ccccc3)c3ccccc3n2)cc1
InChIInChI=1S/C29H21N3O3/c1-18-11-12-22(29(34)35)17-25(18)31-28(33)21-15-13-20(14-16-21)27-30-24-10-6-5-9-23(24)26(32-27)19-7-3-2-4-8-19/h2-17H,1H3,(H,31,33)(H,34,35)
InChIKeyAUOGWUOBTCKMOG-UHFFFAOYSA-N
MW459.51 g/mol
LogP6.22
Rot. Bonds5

About 4-methyl-3-[[4-(4-phenylquinazolin-2-yl)benzoyl]amino]benzoic acid

4-methyl-3-[[4-(4-phenylquinazolin-2-yl)benzoyl]amino]benzoic acid (PubChem CID 174610265) has the molecular formula C29H21N3O3 and a molecular weight of 459.51 g/mol. Its IUPAC name is 4-methyl-3-[[4-(4-phenylquinazolin-2-yl)benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[[4-(4-phenylquinazolin-2-yl)benzoyl]amino]benzoic acid
PubChem CID174610265
Molecular FormulaC29H21N3O3
Molecular Weight459.51 g/mol
Exact Mass459.16
IUPAC Name4-methyl-3-[[4-(4-phenylquinazolin-2-yl)benzoyl]amino]benzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)c1ccc(-c2nc(-c3ccccc3)c3ccccc3n2)cc1
InChIInChI=1S/C29H21N3O3/c1-18-11-12-22(29(34)35)17-25(18)31-28(33)21-15-13-20(14-16-21)27-30-24-10-6-5-9-23(24)26(32-27)19-7-3-2-4-8-19/h2-17H,1H3,(H,31,33)(H,34,35)
InChIKeyAUOGWUOBTCKMOG-UHFFFAOYSA-N
XLogP6.22
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.51
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[4-(4-phenylquinazolin-2-yl)benzoyl]amino]benzoic acid?
The IUPAC name of 4-methyl-3-[[4-(4-phenylquinazolin-2-yl)benzoyl]amino]benzoic acid (CID 174610265) is 4-methyl-3-[[4-(4-phenylquinazolin-2-yl)benzoyl]amino]benzoic acid.
What is the SMILES notation for 4-methyl-3-[[4-(4-phenylquinazolin-2-yl)benzoyl]amino]benzoic acid?
The canonical SMILES for 4-methyl-3-[[4-(4-phenylquinazolin-2-yl)benzoyl]amino]benzoic acid is Cc1ccc(C(=O)O)cc1NC(=O)c1ccc(-c2nc(-c3ccccc3)c3ccccc3n2)cc1.
What is the InChIKey of 4-methyl-3-[[4-(4-phenylquinazolin-2-yl)benzoyl]amino]benzoic acid?
The InChIKey is AUOGWUOBTCKMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N3O3/c1-18-11-12-22(29(34)35)17-25(18)31-28(33)21-15-13-20(14-16-21)27-30-24-10-6-5-9-23(24)26(32-27)19-7-3-2-4-8-19/h2-17H,1H3,(H,31,33)(H,34,35).
What are the key properties of 4-methyl-3-[[4-(4-phenylquinazolin-2-yl)benzoyl]amino]benzoic acid?
4-methyl-3-[[4-(4-phenylquinazolin-2-yl)benzoyl]amino]benzoic acid has a molecular weight of 459.51 g/mol, XLogP of 6.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[[4-(4-phenylquinazolin-2-yl)benzoyl]amino]benzoic acid is sourced from PubChem (CID 174610265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).