4-[[[2-(4-chlorophenyl)-7-(4-ethenylphenyl)quinazolin-4-yl]amino]methyl]benzoic acid

C30H22ClN3O2 — CID 176911482

IUPAC4-[[[2-(4-chlorophenyl)-7-(4-ethenylphenyl)quinazolin-4-yl]amino]methyl]benzoic acid
SMILESC=Cc1ccc(-c2ccc3c(NCc4ccc(C(=O)O)cc4)nc(-c4ccc(Cl)cc4)nc3c2)cc1
InChIInChI=1S/C30H22ClN3O2/c1-2-19-3-7-21(8-4-19)24-13-16-26-27(17-24)33-28(22-11-14-25(31)15-12-22)34-29(26)32-18-20-5-9-23(10-6-20)30(35)36/h2-17H,1,18H2,(H,35,36)(H,32,33,34)
InChIKeyNPCRCTORMULQGN-UHFFFAOYSA-N
MW491.98 g/mol
LogP7.57
Rot. Bonds7

About 4-[[[2-(4-chlorophenyl)-7-(4-ethenylphenyl)quinazolin-4-yl]amino]methyl]benzoic acid

4-[[[2-(4-chlorophenyl)-7-(4-ethenylphenyl)quinazolin-4-yl]amino]methyl]benzoic acid (PubChem CID 176911482) has the molecular formula C30H22ClN3O2 and a molecular weight of 491.98 g/mol. Its IUPAC name is 4-[[[2-(4-chlorophenyl)-7-(4-ethenylphenyl)quinazolin-4-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-(4-chlorophenyl)-7-(4-ethenylphenyl)quinazolin-4-yl]amino]methyl]benzoic acid
PubChem CID176911482
Molecular FormulaC30H22ClN3O2
Molecular Weight491.98 g/mol
Exact Mass491.14
IUPAC Name4-[[[2-(4-chlorophenyl)-7-(4-ethenylphenyl)quinazolin-4-yl]amino]methyl]benzoic acid
SMILESC=Cc1ccc(-c2ccc3c(NCc4ccc(C(=O)O)cc4)nc(-c4ccc(Cl)cc4)nc3c2)cc1
InChIInChI=1S/C30H22ClN3O2/c1-2-19-3-7-21(8-4-19)24-13-16-26-27(17-24)33-28(22-11-14-25(31)15-12-22)34-29(26)32-18-20-5-9-23(10-6-20)30(35)36/h2-17H,1,18H2,(H,35,36)(H,32,33,34)
InChIKeyNPCRCTORMULQGN-UHFFFAOYSA-N
XLogP7.57
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.98
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[[2-(4-chlorophenyl)-7-(4-ethenylphenyl)quinazolin-4-yl]amino]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Silmitasertib
CID 24748573
5-[(4-Chlorophenyl)amino]benzo[c]2,6-naphthyridine-8-carboxylic acid
CID 50942446
5-(4-Chlorophenyl)-3-(ethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 56835080
4-[[[5-[(E)-2-(7-chloro-2-quinolyl)vinyl]-2-naphthyl]amino]methyl]benzoic acid
CID 6479609
Methyl 2-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzoate
CID 45486361
5-(2-Chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 50942444
5-(3-Chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 50942731
5-(3-Chloroanilino)-3-methylpyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53316958
5-(3-Chloroanilino)-3-(cyclopropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53316959
5-(3-Chloroanilino)-3-(propan-2-ylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53319611
3-Amino-5-(3-chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53320897
5-(3-Chloroanilino)-3-(methylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53324881

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(4-chlorophenyl)-7-(4-ethenylphenyl)quinazolin-4-yl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-(4-chlorophenyl)-7-(4-ethenylphenyl)quinazolin-4-yl]amino]methyl]benzoic acid (CID 176911482) is 4-[[[2-(4-chlorophenyl)-7-(4-ethenylphenyl)quinazolin-4-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-(4-chlorophenyl)-7-(4-ethenylphenyl)quinazolin-4-yl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-(4-chlorophenyl)-7-(4-ethenylphenyl)quinazolin-4-yl]amino]methyl]benzoic acid is C=Cc1ccc(-c2ccc3c(NCc4ccc(C(=O)O)cc4)nc(-c4ccc(Cl)cc4)nc3c2)cc1.
What is the InChIKey of 4-[[[2-(4-chlorophenyl)-7-(4-ethenylphenyl)quinazolin-4-yl]amino]methyl]benzoic acid?
The InChIKey is NPCRCTORMULQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22ClN3O2/c1-2-19-3-7-21(8-4-19)24-13-16-26-27(17-24)33-28(22-11-14-25(31)15-12-22)34-29(26)32-18-20-5-9-23(10-6-20)30(35)36/h2-17H,1,18H2,(H,35,36)(H,32,33,34).
What are the key properties of 4-[[[2-(4-chlorophenyl)-7-(4-ethenylphenyl)quinazolin-4-yl]amino]methyl]benzoic acid?
4-[[[2-(4-chlorophenyl)-7-(4-ethenylphenyl)quinazolin-4-yl]amino]methyl]benzoic acid has a molecular weight of 491.98 g/mol, XLogP of 7.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(4-chlorophenyl)-7-(4-ethenylphenyl)quinazolin-4-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 176911482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).