2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(2-chloro-4-nitrophenyl)-6-iodoquinazolin-4-one

C23H13ClIN3O5 — CID 6035482

IUPAC2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(2-chloro-4-nitrophenyl)-6-iodoquinazolin-4-one
SMILESO=c1c2cc(I)ccc2nc(/C=C/c2ccc3c(c2)OCO3)n1-c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C23H13ClIN3O5/c24-17-11-15(28(30)31)4-6-19(17)27-22(26-18-5-3-14(25)10-16(18)23(27)29)8-2-13-1-7-20-21(9-13)33-12-32-20/h1-11H,12H2/b8-2+
InChIKeyCJXGFPGHPPMZJY-KRXBUXKQSA-N
MW573.73 g/mol
LogP5.45
Rot. Bonds4

About 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(2-chloro-4-nitrophenyl)-6-iodoquinazolin-4-one

2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(2-chloro-4-nitrophenyl)-6-iodoquinazolin-4-one (PubChem CID 6035482) has the molecular formula C23H13ClIN3O5 and a molecular weight of 573.73 g/mol. Its IUPAC name is 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(2-chloro-4-nitrophenyl)-6-iodoquinazolin-4-one.

Molecular Properties

Compound Name2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(2-chloro-4-nitrophenyl)-6-iodoquinazolin-4-one
PubChem CID6035482
Molecular FormulaC23H13ClIN3O5
Molecular Weight573.73 g/mol
Exact Mass572.96
IUPAC Name2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(2-chloro-4-nitrophenyl)-6-iodoquinazolin-4-one
SMILESO=c1c2cc(I)ccc2nc(/C=C/c2ccc3c(c2)OCO3)n1-c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C23H13ClIN3O5/c24-17-11-15(28(30)31)4-6-19(17)27-22(26-18-5-3-14(25)10-16(18)23(27)29)8-2-13-1-7-20-21(9-13)33-12-32-20/h1-11H,12H2/b8-2+
InChIKeyCJXGFPGHPPMZJY-KRXBUXKQSA-N
XLogP5.45
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.73
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

3-(2,4-dichlorophenyl)-6-iodo-2-[(E)-2-(4-nitrophenyl)ethenyl]quinazolin-4-one
CID 6238098
6-iodo-2-[2-(3-nitrophenyl)ethenyl]-3-phenylquinazolin-4-one
CID 2888494
6-iodo-2-[2-(4-methylphenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one
CID 3392791
3-(4-chloro-2-nitrophenyl)-6-iodo-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-one
CID 6238759
3-(4-chloro-2-nitrophenyl)-2-[2-(3,4-dimethoxyphenyl)ethenyl]-6-iodoquinazolin-4-one
CID 4921532
3-(4-chloro-2-nitrophenyl)-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-6-iodoquinazolin-4-one
CID 6230827
3-(4-chloro-2-nitrophenyl)-2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-iodoquinazolin-4-one
CID 4977003
6-iodo-3-(3-methoxyphenyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one
CID 4271756
6-iodo-2-[2-(2-methylphenyl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one
CID 3651795
3-(2-chlorophenyl)-2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-iodoquinazolin-4-one
CID 3737871
3-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-5-yl)ethenyl]quinazolin-4-one
CID 3135733
6-iodo-3-(2-methylphenyl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-one
CID 2904954

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(2-chloro-4-nitrophenyl)-6-iodoquinazolin-4-one?
The IUPAC name of 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(2-chloro-4-nitrophenyl)-6-iodoquinazolin-4-one (CID 6035482) is 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(2-chloro-4-nitrophenyl)-6-iodoquinazolin-4-one.
What is the SMILES notation for 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(2-chloro-4-nitrophenyl)-6-iodoquinazolin-4-one?
The canonical SMILES for 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(2-chloro-4-nitrophenyl)-6-iodoquinazolin-4-one is O=c1c2cc(I)ccc2nc(/C=C/c2ccc3c(c2)OCO3)n1-c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(2-chloro-4-nitrophenyl)-6-iodoquinazolin-4-one?
The InChIKey is CJXGFPGHPPMZJY-KRXBUXKQSA-N. The full InChI is InChI=1S/C23H13ClIN3O5/c24-17-11-15(28(30)31)4-6-19(17)27-22(26-18-5-3-14(25)10-16(18)23(27)29)8-2-13-1-7-20-21(9-13)33-12-32-20/h1-11H,12H2/b8-2+.
What are the key properties of 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(2-chloro-4-nitrophenyl)-6-iodoquinazolin-4-one?
2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(2-chloro-4-nitrophenyl)-6-iodoquinazolin-4-one has a molecular weight of 573.73 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(2-chloro-4-nitrophenyl)-6-iodoquinazolin-4-one is sourced from PubChem (CID 6035482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).