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

C21H15N3O2 — CID 776448

IUPAC4-[(4-phenylquinazolin-2-yl)amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nc(-c3ccccc3)c3ccccc3n2)cc1
InChIInChI=1S/C21H15N3O2/c25-20(26)15-10-12-16(13-11-15)22-21-23-18-9-5-4-8-17(18)19(24-21)14-6-2-1-3-7-14/h1-13H,(H,25,26)(H,22,23,24)
InChIKeyWWZYTCHSHCEEGJ-UHFFFAOYSA-N
MW341.37 g/mol
LogP4.74
Rot. Bonds4

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

4-[(4-phenylquinazolin-2-yl)amino]benzoic acid (PubChem CID 776448) has the molecular formula C21H15N3O2 and a molecular weight of 341.37 g/mol. Its IUPAC name is 4-[(4-phenylquinazolin-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(4-phenylquinazolin-2-yl)amino]benzoic acid
PubChem CID776448
Molecular FormulaC21H15N3O2
Molecular Weight341.37 g/mol
Exact Mass341.12
IUPAC Name4-[(4-phenylquinazolin-2-yl)amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nc(-c3ccccc3)c3ccccc3n2)cc1
InChIInChI=1S/C21H15N3O2/c25-20(26)15-10-12-16(13-11-15)22-21-23-18-9-5-4-8-17(18)19(24-21)14-6-2-1-3-7-14/h1-13H,(H,25,26)(H,22,23,24)
InChIKeyWWZYTCHSHCEEGJ-UHFFFAOYSA-N
XLogP4.74
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-phenylquinazolin-2-yl)amino]benzoic acid?
The IUPAC name of 4-[(4-phenylquinazolin-2-yl)amino]benzoic acid (CID 776448) is 4-[(4-phenylquinazolin-2-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(4-phenylquinazolin-2-yl)amino]benzoic acid?
The canonical SMILES for 4-[(4-phenylquinazolin-2-yl)amino]benzoic acid is O=C(O)c1ccc(Nc2nc(-c3ccccc3)c3ccccc3n2)cc1.
What is the InChIKey of 4-[(4-phenylquinazolin-2-yl)amino]benzoic acid?
The InChIKey is WWZYTCHSHCEEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O2/c25-20(26)15-10-12-16(13-11-15)22-21-23-18-9-5-4-8-17(18)19(24-21)14-6-2-1-3-7-14/h1-13H,(H,25,26)(H,22,23,24).
What are the key properties of 4-[(4-phenylquinazolin-2-yl)amino]benzoic acid?
4-[(4-phenylquinazolin-2-yl)amino]benzoic acid has a molecular weight of 341.37 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-phenylquinazolin-2-yl)amino]benzoic acid is sourced from PubChem (CID 776448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).