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

C23H16IN3O4 — CID 4271756

IUPAC6-iodo-3-(3-methoxyphenyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one
SMILESCOc1cccc(-n2c(C=Cc3ccc([N+](=O)[O-])cc3)nc3ccc(I)cc3c2=O)c1
InChIInChI=1S/C23H16IN3O4/c1-31-19-4-2-3-18(14-19)26-22(12-7-15-5-9-17(10-6-15)27(29)30)25-21-11-8-16(24)13-20(21)23(26)28/h2-14H,1H3
InChIKeyCYRGJPITKAQQNN-UHFFFAOYSA-N
MW525.30 g/mol
LogP5.08
Rot. Bonds5

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

6-iodo-3-(3-methoxyphenyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one (PubChem CID 4271756) has the molecular formula C23H16IN3O4 and a molecular weight of 525.30 g/mol. Its IUPAC name is 6-iodo-3-(3-methoxyphenyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one.

Molecular Properties

Compound Name6-iodo-3-(3-methoxyphenyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one
PubChem CID4271756
Molecular FormulaC23H16IN3O4
Molecular Weight525.30 g/mol
Exact Mass525.02
IUPAC Name6-iodo-3-(3-methoxyphenyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one
SMILESCOc1cccc(-n2c(C=Cc3ccc([N+](=O)[O-])cc3)nc3ccc(I)cc3c2=O)c1
InChIInChI=1S/C23H16IN3O4/c1-31-19-4-2-3-18(14-19)26-22(12-7-15-5-9-17(10-6-15)27(29)30)25-21-11-8-16(24)13-20(21)23(26)28/h2-14H,1H3
InChIKeyCYRGJPITKAQQNN-UHFFFAOYSA-N
XLogP5.08
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.30
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methoxyphenyl)ethenyl]quinazolin-4-one
CID 3713569
6-iodo-2-[2-(4-methylphenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one
CID 3392791
6-iodo-3-(3-methoxyphenyl)-2-(2-pyridin-3-ylethenyl)quinazolin-4-one
CID 2940202
2-[(E)-2-(3-bromophenyl)ethenyl]-6-iodo-3-(3-methoxyphenyl)quinazolin-4-one
CID 6238237
6-iodo-2-[2-(3-nitrophenyl)ethenyl]-3-phenylquinazolin-4-one
CID 2888494
6-iodo-2-[2-(2-methylphenyl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one
CID 3651795
3-(4-bromophenyl)-6-iodo-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-one
CID 6238654
3-(4-chloro-2-nitrophenyl)-6-iodo-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-one
CID 6238759
3-(2,4-dichlorophenyl)-6-iodo-2-[(E)-2-(4-nitrophenyl)ethenyl]quinazolin-4-one
CID 6238098
2-chloro-6-iodo-3-(3-methoxyphenyl)quinazolin-4-one
CID 67982185
6-iodo-3-(3-methylphenyl)-2-[2-(3-methylphenyl)ethenyl]quinazolin-4-one
CID 3837973
4-[6-methoxy-2-[(Z)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid
CID 124644744

Frequently Asked Questions

What is the IUPAC name of 6-iodo-3-(3-methoxyphenyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one?
The IUPAC name of 6-iodo-3-(3-methoxyphenyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one (CID 4271756) is 6-iodo-3-(3-methoxyphenyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one.
What is the SMILES notation for 6-iodo-3-(3-methoxyphenyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one?
The canonical SMILES for 6-iodo-3-(3-methoxyphenyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one is COc1cccc(-n2c(C=Cc3ccc([N+](=O)[O-])cc3)nc3ccc(I)cc3c2=O)c1.
What is the InChIKey of 6-iodo-3-(3-methoxyphenyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one?
The InChIKey is CYRGJPITKAQQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16IN3O4/c1-31-19-4-2-3-18(14-19)26-22(12-7-15-5-9-17(10-6-15)27(29)30)25-21-11-8-16(24)13-20(21)23(26)28/h2-14H,1H3.
What are the key properties of 6-iodo-3-(3-methoxyphenyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one?
6-iodo-3-(3-methoxyphenyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one has a molecular weight of 525.30 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-3-(3-methoxyphenyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one is sourced from PubChem (CID 4271756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).