6-bromo-3-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one

C28H24BrClN4O4 — CID 126337021

IUPAC6-bromo-3-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
SMILESO=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1ccc(OCc2cccc([N+](=O)[O-])c2)c(Cl)c1
InChIInChI=1S/C28H24BrClN4O4/c29-21-10-11-25-23(15-21)28(35)33(27(32-25)20-6-2-1-3-7-20)31-16-18-9-12-26(24(30)14-18)38-17-19-5-4-8-22(13-19)34(36)37/h4-5,8-16,20H,1-3,6-7,17H2
InChIKeyBTKMQBRCRRLOIV-UHFFFAOYSA-N
MW595.88 g/mol
LogP7.23
Rot. Bonds7

About 6-bromo-3-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one

6-bromo-3-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one (PubChem CID 126337021) has the molecular formula C28H24BrClN4O4 and a molecular weight of 595.88 g/mol. Its IUPAC name is 6-bromo-3-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
PubChem CID126337021
Molecular FormulaC28H24BrClN4O4
Molecular Weight595.88 g/mol
Exact Mass594.07
IUPAC Name6-bromo-3-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
SMILESO=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1ccc(OCc2cccc([N+](=O)[O-])c2)c(Cl)c1
InChIInChI=1S/C28H24BrClN4O4/c29-21-10-11-25-23(15-21)28(35)33(27(32-25)20-6-2-1-3-7-20)31-16-18-9-12-26(24(30)14-18)38-17-19-5-4-8-22(13-19)34(36)37/h4-5,8-16,20H,1-3,6-7,17H2
InChIKeyBTKMQBRCRRLOIV-UHFFFAOYSA-N
XLogP7.23
TPSA99.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.88
LogP ≤ 57.23
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-chloro-3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126327403
6-bromo-3-[[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126329135
6-bromo-3-[(3-chloro-4-ethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126319429
6-bromo-3-[[3-chloro-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126310692
6-bromo-3-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126321142
3-[[5-bromo-3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126307932
6-bromo-2-cyclohexyl-3-[[4-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126324517
6-bromo-3-[[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126301139
4-[[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]methyl]benzoic acid
CID 126308263
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-nitrophenyl]methylideneamino]-6-bromo-2-cyclohexylquinazolin-4-one
CID 126328049
6-bromo-2-cyclohexyl-3-[(3,4-dichlorophenyl)methylideneamino]quinazolin-4-one
CID 126328460
3-[[4-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126287645

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one (CID 126337021) is 6-bromo-3-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one is O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1ccc(OCc2cccc([N+](=O)[O-])c2)c(Cl)c1.
What is the InChIKey of 6-bromo-3-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The InChIKey is BTKMQBRCRRLOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BrClN4O4/c29-21-10-11-25-23(15-21)28(35)33(27(32-25)20-6-2-1-3-7-20)31-16-18-9-12-26(24(30)14-18)38-17-19-5-4-8-22(13-19)34(36)37/h4-5,8-16,20H,1-3,6-7,17H2.
What are the key properties of 6-bromo-3-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
6-bromo-3-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one has a molecular weight of 595.88 g/mol, XLogP of 7.23, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one is sourced from PubChem (CID 126337021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).