2-[(Z)-1-chloro-2-(4-hydroxy-3-methoxy-5-nitrophenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one

C19H16ClN3O7 — CID 135991472

IUPAC2-[(Z)-1-chloro-2-(4-hydroxy-3-methoxy-5-nitrophenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one
SMILESCOc1cc2nc(/C(Cl)=C/c3cc(OC)c(O)c([N+](=O)[O-])c3)[nH]c(=O)c2cc1OC
InChIInChI=1S/C19H16ClN3O7/c1-28-14-7-10-12(8-15(14)29-2)21-18(22-19(10)25)11(20)4-9-5-13(23(26)27)17(24)16(6-9)30-3/h4-8,24H,1-3H3,(H,21,22,25)/b11-4-
InChIKeyMZPBMMWXIWZRFE-WCIBSUBMSA-N
MW433.80 g/mol
LogP3.30
Rot. Bonds6

About 2-[(Z)-1-chloro-2-(4-hydroxy-3-methoxy-5-nitrophenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one

2-[(Z)-1-chloro-2-(4-hydroxy-3-methoxy-5-nitrophenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one (PubChem CID 135991472) has the molecular formula C19H16ClN3O7 and a molecular weight of 433.80 g/mol. Its IUPAC name is 2-[(Z)-1-chloro-2-(4-hydroxy-3-methoxy-5-nitrophenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(Z)-1-chloro-2-(4-hydroxy-3-methoxy-5-nitrophenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one
PubChem CID135991472
Molecular FormulaC19H16ClN3O7
Molecular Weight433.80 g/mol
Exact Mass433.07
IUPAC Name2-[(Z)-1-chloro-2-(4-hydroxy-3-methoxy-5-nitrophenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one
SMILESCOc1cc2nc(/C(Cl)=C/c3cc(OC)c(O)c([N+](=O)[O-])c3)[nH]c(=O)c2cc1OC
InChIInChI=1S/C19H16ClN3O7/c1-28-14-7-10-12(8-15(14)29-2)21-18(22-19(10)25)11(20)4-9-5-13(23(26)27)17(24)16(6-9)30-3/h4-8,24H,1-3H3,(H,21,22,25)/b11-4-
InChIKeyMZPBMMWXIWZRFE-WCIBSUBMSA-N
XLogP3.30
TPSA136.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.80
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(Z)-1-chloro-2-(4-hydroxy-3-methoxy-5-nitrophenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one with MolForge

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Related Compounds

2-[(Z)-1-chloro-2-(3,4,5-trimethoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135854648
4-[(Z)-2-chloro-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethenyl]-2-methoxy-6-nitrophenolate
CID 135809717
2-[(Z)-1-chloro-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135789389
2-[(Z)-1-chloro-2-(4-fluorophenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135549186
2-[(Z)-1-chloro-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135789391
2-[(Z)-1-chloro-2-(4-hydroxy-3-methoxy-5-nitrophenyl)ethenyl]-3,1-benzoxazin-4-one
CID 135574151
2-[(Z)-1-chloro-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135991458
4-[(Z)-2-chloro-2-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)ethenyl]-N-methylbenzamide
CID 137306501
2-[(Z)-1-chloro-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135971000
7-chloro-2-[(Z)-1-chloro-2-(4-hydroxy-3-nitrophenyl)ethenyl]-3H-quinazolin-4-one
CID 135809716
6-chloro-2-[(Z)-1-chloro-2-(3,4-dimethoxyphenyl)ethenyl]-3H-quinazolin-4-one
CID 135811879
6-chloro-2-[(Z)-1-chloro-2-(3-chloro-4,5-dimethoxyphenyl)ethenyl]-3H-quinazolin-4-one
CID 135811958

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-chloro-2-(4-hydroxy-3-methoxy-5-nitrophenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The IUPAC name of 2-[(Z)-1-chloro-2-(4-hydroxy-3-methoxy-5-nitrophenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one (CID 135991472) is 2-[(Z)-1-chloro-2-(4-hydroxy-3-methoxy-5-nitrophenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(Z)-1-chloro-2-(4-hydroxy-3-methoxy-5-nitrophenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The canonical SMILES for 2-[(Z)-1-chloro-2-(4-hydroxy-3-methoxy-5-nitrophenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one is COc1cc2nc(/C(Cl)=C/c3cc(OC)c(O)c([N+](=O)[O-])c3)[nH]c(=O)c2cc1OC.
What is the InChIKey of 2-[(Z)-1-chloro-2-(4-hydroxy-3-methoxy-5-nitrophenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The InChIKey is MZPBMMWXIWZRFE-WCIBSUBMSA-N. The full InChI is InChI=1S/C19H16ClN3O7/c1-28-14-7-10-12(8-15(14)29-2)21-18(22-19(10)25)11(20)4-9-5-13(23(26)27)17(24)16(6-9)30-3/h4-8,24H,1-3H3,(H,21,22,25)/b11-4-.
What are the key properties of 2-[(Z)-1-chloro-2-(4-hydroxy-3-methoxy-5-nitrophenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one?
2-[(Z)-1-chloro-2-(4-hydroxy-3-methoxy-5-nitrophenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one has a molecular weight of 433.80 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-chloro-2-(4-hydroxy-3-methoxy-5-nitrophenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one is sourced from PubChem (CID 135991472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).