6-bromo-3-[[4-[(2-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one

C23H16BrClN4O4 — CID 126282642

IUPAC6-bromo-3-[[4-[(2-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one
SMILESCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccccc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C23H16BrClN4O4/c1-14-27-20-8-7-17(24)11-18(20)23(30)28(14)26-12-15-6-9-22(21(10-15)29(31)32)33-13-16-4-2-3-5-19(16)25/h2-12H,13H2,1H3
InChIKeyRTCFKBFOUAICTL-UHFFFAOYSA-N
MW527.76 g/mol
LogP5.49
Rot. Bonds6

About 6-bromo-3-[[4-[(2-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one

6-bromo-3-[[4-[(2-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one (PubChem CID 126282642) has the molecular formula C23H16BrClN4O4 and a molecular weight of 527.76 g/mol. Its IUPAC name is 6-bromo-3-[[4-[(2-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[4-[(2-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one
PubChem CID126282642
Molecular FormulaC23H16BrClN4O4
Molecular Weight527.76 g/mol
Exact Mass526.00
IUPAC Name6-bromo-3-[[4-[(2-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one
SMILESCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccccc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C23H16BrClN4O4/c1-14-27-20-8-7-17(24)11-18(20)23(30)28(14)26-12-15-6-9-22(21(10-15)29(31)32)33-13-16-4-2-3-5-19(16)25/h2-12H,13H2,1H3
InChIKeyRTCFKBFOUAICTL-UHFFFAOYSA-N
XLogP5.49
TPSA99.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.76
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-bromo-3-[[5-bromo-2-[(2-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126291728
6-bromo-3-[[4-[(2,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126287710
2-[[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]methyl]benzonitrile
CID 126307506
2-[[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]methyl]benzonitrile
CID 126295266
6-bromo-2-methyl-3-[[2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126302255
6-bromo-3-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126290615
6-bromo-2-tert-butyl-3-[[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126283748
6-bromo-3-[[2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126293138
6-bromo-3-[[3-bromo-4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126306062
6-bromo-3-[[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126301139
6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126334312
6-bromo-2-methyl-3-[[4-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126301393

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[4-[(2-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[4-[(2-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one (CID 126282642) is 6-bromo-3-[[4-[(2-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[4-[(2-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[4-[(2-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one is Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccccc2Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 6-bromo-3-[[4-[(2-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one?
The InChIKey is RTCFKBFOUAICTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrClN4O4/c1-14-27-20-8-7-17(24)11-18(20)23(30)28(14)26-12-15-6-9-22(21(10-15)29(31)32)33-13-16-4-2-3-5-19(16)25/h2-12H,13H2,1H3.
What are the key properties of 6-bromo-3-[[4-[(2-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one?
6-bromo-3-[[4-[(2-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one has a molecular weight of 527.76 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[4-[(2-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one is sourced from PubChem (CID 126282642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).