4-[6-iodo-4-oxo-2-[(E)-2-phenylethenyl]quinazolin-3-yl]benzoic acid

C23H15IN2O3 — CID 46901723

IUPAC4-[6-iodo-4-oxo-2-[(E)-2-phenylethenyl]quinazolin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2c(/C=C/c3ccccc3)nc3ccc(I)cc3c2=O)cc1
InChIInChI=1S/C23H15IN2O3/c24-17-9-12-20-19(14-17)22(27)26(18-10-7-16(8-11-18)23(28)29)21(25-20)13-6-15-4-2-1-3-5-15/h1-14H,(H,28,29)/b13-6+
InChIKeyWTKTVCYHQVVXTP-AWNIVKPZSA-N
MW494.29 g/mol
LogP4.86
Rot. Bonds4

About 4-[6-iodo-4-oxo-2-[(E)-2-phenylethenyl]quinazolin-3-yl]benzoic acid

4-[6-iodo-4-oxo-2-[(E)-2-phenylethenyl]quinazolin-3-yl]benzoic acid (PubChem CID 46901723) has the molecular formula C23H15IN2O3 and a molecular weight of 494.29 g/mol. Its IUPAC name is 4-[6-iodo-4-oxo-2-[(E)-2-phenylethenyl]quinazolin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-iodo-4-oxo-2-[(E)-2-phenylethenyl]quinazolin-3-yl]benzoic acid
PubChem CID46901723
Molecular FormulaC23H15IN2O3
Molecular Weight494.29 g/mol
Exact Mass494.01
IUPAC Name4-[6-iodo-4-oxo-2-[(E)-2-phenylethenyl]quinazolin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2c(/C=C/c3ccccc3)nc3ccc(I)cc3c2=O)cc1
InChIInChI=1S/C23H15IN2O3/c24-17-9-12-20-19(14-17)22(27)26(18-10-7-16(8-11-18)23(28)29)21(25-20)13-6-15-4-2-1-3-5-15/h1-14H,(H,28,29)/b13-6+
InChIKeyWTKTVCYHQVVXTP-AWNIVKPZSA-N
XLogP4.86
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.29
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 4-[6-iodo-4-oxo-2-[(E)-2-phenylethenyl]quinazolin-3-yl]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

Frequently Asked Questions

What is the IUPAC name of 4-[6-iodo-4-oxo-2-[(E)-2-phenylethenyl]quinazolin-3-yl]benzoic acid?
The IUPAC name of 4-[6-iodo-4-oxo-2-[(E)-2-phenylethenyl]quinazolin-3-yl]benzoic acid (CID 46901723) is 4-[6-iodo-4-oxo-2-[(E)-2-phenylethenyl]quinazolin-3-yl]benzoic acid.
What is the SMILES notation for 4-[6-iodo-4-oxo-2-[(E)-2-phenylethenyl]quinazolin-3-yl]benzoic acid?
The canonical SMILES for 4-[6-iodo-4-oxo-2-[(E)-2-phenylethenyl]quinazolin-3-yl]benzoic acid is O=C(O)c1ccc(-n2c(/C=C/c3ccccc3)nc3ccc(I)cc3c2=O)cc1.
What is the InChIKey of 4-[6-iodo-4-oxo-2-[(E)-2-phenylethenyl]quinazolin-3-yl]benzoic acid?
The InChIKey is WTKTVCYHQVVXTP-AWNIVKPZSA-N. The full InChI is InChI=1S/C23H15IN2O3/c24-17-9-12-20-19(14-17)22(27)26(18-10-7-16(8-11-18)23(28)29)21(25-20)13-6-15-4-2-1-3-5-15/h1-14H,(H,28,29)/b13-6+.
What are the key properties of 4-[6-iodo-4-oxo-2-[(E)-2-phenylethenyl]quinazolin-3-yl]benzoic acid?
4-[6-iodo-4-oxo-2-[(E)-2-phenylethenyl]quinazolin-3-yl]benzoic acid has a molecular weight of 494.29 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-iodo-4-oxo-2-[(E)-2-phenylethenyl]quinazolin-3-yl]benzoic acid is sourced from PubChem (CID 46901723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).