6-iodo-2-[2-(4-methylphenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one

C23H16IN3O3 — CID 3392791

IUPAC6-iodo-2-[2-(4-methylphenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one
SMILESCc1ccc(C=Cc2nc3ccc(I)cc3c(=O)n2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H16IN3O3/c1-15-2-4-16(5-3-15)6-13-22-25-21-12-7-17(24)14-20(21)23(28)26(22)18-8-10-19(11-9-18)27(29)30/h2-14H,1H3
InChIKeyFEPXKFQISQSSKZ-UHFFFAOYSA-N
MW509.30 g/mol
LogP5.38
Rot. Bonds4

About 6-iodo-2-[2-(4-methylphenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one

6-iodo-2-[2-(4-methylphenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one (PubChem CID 3392791) has the molecular formula C23H16IN3O3 and a molecular weight of 509.30 g/mol. Its IUPAC name is 6-iodo-2-[2-(4-methylphenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one.

Molecular Properties

Compound Name6-iodo-2-[2-(4-methylphenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one
PubChem CID3392791
Molecular FormulaC23H16IN3O3
Molecular Weight509.30 g/mol
Exact Mass509.02
IUPAC Name6-iodo-2-[2-(4-methylphenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one
SMILESCc1ccc(C=Cc2nc3ccc(I)cc3c(=O)n2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H16IN3O3/c1-15-2-4-16(5-3-15)6-13-22-25-21-12-7-17(24)14-20(21)23(28)26(22)18-8-10-19(11-9-18)27(29)30/h2-14H,1H3
InChIKeyFEPXKFQISQSSKZ-UHFFFAOYSA-N
XLogP5.38
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.30
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-iodo-3-(3-methoxyphenyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one
CID 4271756
6-iodo-2-[2-(3-nitrophenyl)ethenyl]-3-phenylquinazolin-4-one
CID 2888494
3-(2,4-dichlorophenyl)-6-iodo-2-[(E)-2-(4-nitrophenyl)ethenyl]quinazolin-4-one
CID 6238098
6-iodo-2-[2-(2-methylphenyl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one
CID 3651795
2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-iodo-3-phenylquinazolin-4-one
CID 135422617
6-iodo-3-(3-methylphenyl)-2-[2-(3-methylphenyl)ethenyl]quinazolin-4-one
CID 3837973
3-(4-chlorophenyl)-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-iodoquinazolin-4-one
CID 135514065
3-(4-bromophenyl)-6-iodo-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-one
CID 6238654
2-[2-(4-bromophenyl)ethenyl]-3-(4-chlorophenyl)-6-iodoquinazolin-4-one
CID 3369686
2-[2-(4-bromophenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one
CID 2829077
3-(4-bromophenyl)-2-[2-(4-chlorophenyl)ethenyl]-6-iodoquinazolin-4-one
CID 4872603
6-iodo-3-(3-methylphenyl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-one
CID 2905328

Frequently Asked Questions

What is the IUPAC name of 6-iodo-2-[2-(4-methylphenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one?
The IUPAC name of 6-iodo-2-[2-(4-methylphenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one (CID 3392791) is 6-iodo-2-[2-(4-methylphenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one.
What is the SMILES notation for 6-iodo-2-[2-(4-methylphenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one?
The canonical SMILES for 6-iodo-2-[2-(4-methylphenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one is Cc1ccc(C=Cc2nc3ccc(I)cc3c(=O)n2-c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 6-iodo-2-[2-(4-methylphenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one?
The InChIKey is FEPXKFQISQSSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16IN3O3/c1-15-2-4-16(5-3-15)6-13-22-25-21-12-7-17(24)14-20(21)23(28)26(22)18-8-10-19(11-9-18)27(29)30/h2-14H,1H3.
What are the key properties of 6-iodo-2-[2-(4-methylphenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one?
6-iodo-2-[2-(4-methylphenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one has a molecular weight of 509.30 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-2-[2-(4-methylphenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one is sourced from PubChem (CID 3392791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).