3-[[5-bromo-2-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one

C28H24Br2N4O4 — CID 126314528

IUPAC3-[[5-bromo-2-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
SMILESO=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCc1ccc(Br)cc1
InChIInChI=1S/C28H24Br2N4O4/c29-21-12-10-18(11-13-21)17-38-26-20(14-22(30)15-25(26)34(36)37)16-31-33-27(19-6-2-1-3-7-19)32-24-9-5-4-8-23(24)28(33)35/h4-5,8-16,19H,1-3,6-7,17H2
InChIKeyXIAVJYQWOWBWEX-UHFFFAOYSA-N
MW640.33 g/mol
LogP7.34
Rot. Bonds7

About 3-[[5-bromo-2-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one

3-[[5-bromo-2-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one (PubChem CID 126314528) has the molecular formula C28H24Br2N4O4 and a molecular weight of 640.33 g/mol. Its IUPAC name is 3-[[5-bromo-2-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one.

Molecular Properties

Compound Name3-[[5-bromo-2-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
PubChem CID126314528
Molecular FormulaC28H24Br2N4O4
Molecular Weight640.33 g/mol
Exact Mass638.02
IUPAC Name3-[[5-bromo-2-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
SMILESO=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCc1ccc(Br)cc1
InChIInChI=1S/C28H24Br2N4O4/c29-21-12-10-18(11-13-21)17-38-26-20(14-22(30)15-25(26)34(36)37)16-31-33-27(19-6-2-1-3-7-19)32-24-9-5-4-8-23(24)28(33)35/h4-5,8-16,19H,1-3,6-7,17H2
InChIKeyXIAVJYQWOWBWEX-UHFFFAOYSA-N
XLogP7.34
TPSA99.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.33
LogP ≤ 57.34
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-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126332124
3-[(5-bromo-2-methoxy-3-nitrophenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126294957
3-[[4-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126287645
3-[[5-bromo-2-[(2S)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126285795
6-bromo-3-[(5-bromo-3-nitro-2-prop-2-enoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126338822
3-[[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126301632
6-bromo-3-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126331737
3-[[5-bromo-3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126307932
3-[[5-chloro-2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126301440
methyl (2S)-2-[4-bromo-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate
CID 126304780
6-bromo-3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126320074
6-bromo-3-[[3-chloro-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126310692

Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-2-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The IUPAC name of 3-[[5-bromo-2-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one (CID 126314528) is 3-[[5-bromo-2-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one.
What is the SMILES notation for 3-[[5-bromo-2-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The canonical SMILES for 3-[[5-bromo-2-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one is O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCc1ccc(Br)cc1.
What is the InChIKey of 3-[[5-bromo-2-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The InChIKey is XIAVJYQWOWBWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Br2N4O4/c29-21-12-10-18(11-13-21)17-38-26-20(14-22(30)15-25(26)34(36)37)16-31-33-27(19-6-2-1-3-7-19)32-24-9-5-4-8-23(24)28(33)35/h4-5,8-16,19H,1-3,6-7,17H2.
What are the key properties of 3-[[5-bromo-2-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
3-[[5-bromo-2-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one has a molecular weight of 640.33 g/mol, XLogP of 7.34, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-bromo-2-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one is sourced from PubChem (CID 126314528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).