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

C23H15ClIN3O4 — CID 6238759

IUPAC3-(4-chloro-2-nitrophenyl)-6-iodo-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-one
SMILESCOc1ccc(/C=C/c2nc3ccc(I)cc3c(=O)n2-c2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H15ClIN3O4/c1-32-17-7-2-14(3-8-17)4-11-22-26-19-9-6-16(25)13-18(19)23(29)27(22)20-10-5-15(24)12-21(20)28(30)31/h2-13H,1H3/b11-4+
InChIKeyACLRLJGUEXBKQE-NYYWCZLTSA-N
MW559.75 g/mol
LogP5.73
Rot. Bonds5

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

3-(4-chloro-2-nitrophenyl)-6-iodo-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-one (PubChem CID 6238759) has the molecular formula C23H15ClIN3O4 and a molecular weight of 559.75 g/mol. Its IUPAC name is 3-(4-chloro-2-nitrophenyl)-6-iodo-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(4-chloro-2-nitrophenyl)-6-iodo-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-one
PubChem CID6238759
Molecular FormulaC23H15ClIN3O4
Molecular Weight559.75 g/mol
Exact Mass558.98
IUPAC Name3-(4-chloro-2-nitrophenyl)-6-iodo-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-one
SMILESCOc1ccc(/C=C/c2nc3ccc(I)cc3c(=O)n2-c2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H15ClIN3O4/c1-32-17-7-2-14(3-8-17)4-11-22-26-19-9-6-16(25)13-18(19)23(29)27(22)20-10-5-15(24)12-21(20)28(30)31/h2-13H,1H3/b11-4+
InChIKeyACLRLJGUEXBKQE-NYYWCZLTSA-N
XLogP5.73
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.75
LogP ≤ 55.73
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

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
3-(2,4-dichlorophenyl)-6-iodo-2-[(E)-2-(4-nitrophenyl)ethenyl]quinazolin-4-one
CID 6238098
3-(4-chloro-2-nitrophenyl)-2-[2-(4-methylphenyl)ethenyl]quinazolin-4-one
CID 2958531
6-iodo-3-(3-methoxyphenyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one
CID 4271756
6-iodo-3-(3-methoxyphenyl)-2-[2-(4-methoxyphenyl)ethenyl]quinazolin-4-one
CID 3713569
3-(4-bromophenyl)-6-iodo-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-one
CID 6238654
3-(4-chloro-2-nitrophenyl)-6-iodo-2-[(2-oxo-1H-indol-3-ylidene)methyl]quinazolin-4-one
CID 4978506
6-iodo-2-[2-(4-methylphenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one
CID 3392791
3-(4-chlorophenyl)-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-iodoquinazolin-4-one
CID 135514065
3-(4-bromophenyl)-2-[2-(4-chlorophenyl)ethenyl]-6-iodoquinazolin-4-one
CID 4872603

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-nitrophenyl)-6-iodo-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-one?
The IUPAC name of 3-(4-chloro-2-nitrophenyl)-6-iodo-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-one (CID 6238759) is 3-(4-chloro-2-nitrophenyl)-6-iodo-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-one.
What is the SMILES notation for 3-(4-chloro-2-nitrophenyl)-6-iodo-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-one?
The canonical SMILES for 3-(4-chloro-2-nitrophenyl)-6-iodo-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-one is COc1ccc(/C=C/c2nc3ccc(I)cc3c(=O)n2-c2ccc(Cl)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 3-(4-chloro-2-nitrophenyl)-6-iodo-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-one?
The InChIKey is ACLRLJGUEXBKQE-NYYWCZLTSA-N. The full InChI is InChI=1S/C23H15ClIN3O4/c1-32-17-7-2-14(3-8-17)4-11-22-26-19-9-6-16(25)13-18(19)23(29)27(22)20-10-5-15(24)12-21(20)28(30)31/h2-13H,1H3/b11-4+.
What are the key properties of 3-(4-chloro-2-nitrophenyl)-6-iodo-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-one?
3-(4-chloro-2-nitrophenyl)-6-iodo-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-one has a molecular weight of 559.75 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-nitrophenyl)-6-iodo-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-one is sourced from PubChem (CID 6238759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).