4-[2,5-dimethyl-3-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]pyrrol-1-yl]-3-methylbenzoic acid

C29H24N4O3 — CID 3483713

IUPAC4-[2,5-dimethyl-3-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]pyrrol-1-yl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-n1c(C)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1C
InChIInChI=1S/C29H24N4O3/c1-18-15-22(29(35)36)13-14-26(18)32-19(2)16-23(20(32)3)17-30-33-27(21-9-5-4-6-10-21)31-25-12-8-7-11-24(25)28(33)34/h4-17H,1-3H3,(H,35,36)
InChIKeyDWNDXIPKJGBFMB-UHFFFAOYSA-N
MW476.54 g/mol
LogP5.36
Rot. Bonds5

About 4-[2,5-dimethyl-3-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]pyrrol-1-yl]-3-methylbenzoic acid

4-[2,5-dimethyl-3-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]pyrrol-1-yl]-3-methylbenzoic acid (PubChem CID 3483713) has the molecular formula C29H24N4O3 and a molecular weight of 476.54 g/mol. Its IUPAC name is 4-[2,5-dimethyl-3-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]pyrrol-1-yl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[2,5-dimethyl-3-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]pyrrol-1-yl]-3-methylbenzoic acid
PubChem CID3483713
Molecular FormulaC29H24N4O3
Molecular Weight476.54 g/mol
Exact Mass476.18
IUPAC Name4-[2,5-dimethyl-3-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]pyrrol-1-yl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-n1c(C)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1C
InChIInChI=1S/C29H24N4O3/c1-18-15-22(29(35)36)13-14-26(18)32-19(2)16-23(20(32)3)17-30-33-27(21-9-5-4-6-10-21)31-25-12-8-7-11-24(25)28(33)34/h4-17H,1-3H3,(H,35,36)
InChIKeyDWNDXIPKJGBFMB-UHFFFAOYSA-N
XLogP5.36
TPSA89.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.54
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[2,5-dimethyl-3-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]pyrrol-1-yl]-3-methylbenzoic 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

4-[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid
CID 5158587
3-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-2-phenylquinazolin-4-one
CID 5190057
3-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinazolin-4-one
CID 5159761
3-[3-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid
CID 126285412
3-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126302094
3-[[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinazolin-4-one
CID 4655579
4-[2,5-dimethyl-3-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]pyrrol-1-yl]benzonitrile
CID 3291481
3-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-phenylquinazolin-4-one
CID 5126923
3-[3-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid
CID 126291756
3-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinazolin-4-one
CID 4044155
3-[3-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid
CID 126298289
3-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126299231

Frequently Asked Questions

What is the IUPAC name of 4-[2,5-dimethyl-3-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]pyrrol-1-yl]-3-methylbenzoic acid?
The IUPAC name of 4-[2,5-dimethyl-3-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]pyrrol-1-yl]-3-methylbenzoic acid (CID 3483713) is 4-[2,5-dimethyl-3-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]pyrrol-1-yl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[2,5-dimethyl-3-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]pyrrol-1-yl]-3-methylbenzoic acid?
The canonical SMILES for 4-[2,5-dimethyl-3-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]pyrrol-1-yl]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1-n1c(C)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1C.
What is the InChIKey of 4-[2,5-dimethyl-3-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]pyrrol-1-yl]-3-methylbenzoic acid?
The InChIKey is DWNDXIPKJGBFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O3/c1-18-15-22(29(35)36)13-14-26(18)32-19(2)16-23(20(32)3)17-30-33-27(21-9-5-4-6-10-21)31-25-12-8-7-11-24(25)28(33)34/h4-17H,1-3H3,(H,35,36).
What are the key properties of 4-[2,5-dimethyl-3-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]pyrrol-1-yl]-3-methylbenzoic acid?
4-[2,5-dimethyl-3-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]pyrrol-1-yl]-3-methylbenzoic acid has a molecular weight of 476.54 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-dimethyl-3-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]pyrrol-1-yl]-3-methylbenzoic acid is sourced from PubChem (CID 3483713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).