3-[[3-bromo-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one

C32H27BrN4O4 — CID 126311235

IUPAC3-[[3-bromo-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
SMILESO=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1cc(Br)c(OCc2cccc3ccccc23)c([N+](=O)[O-])c1
InChIInChI=1S/C32H27BrN4O4/c33-27-17-21(18-29(37(39)40)30(27)41-20-24-13-8-12-22-9-4-5-14-25(22)24)19-34-36-31(23-10-2-1-3-11-23)35-28-16-7-6-15-26(28)32(36)38/h4-9,12-19,23H,1-3,10-11,20H2
InChIKeyLNXWPTDFVZCBJK-UHFFFAOYSA-N
MW611.50 g/mol
LogP7.73
Rot. Bonds7

About 3-[[3-bromo-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one

3-[[3-bromo-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one (PubChem CID 126311235) has the molecular formula C32H27BrN4O4 and a molecular weight of 611.50 g/mol. Its IUPAC name is 3-[[3-bromo-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one.

Molecular Properties

Compound Name3-[[3-bromo-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
PubChem CID126311235
Molecular FormulaC32H27BrN4O4
Molecular Weight611.50 g/mol
Exact Mass610.12
IUPAC Name3-[[3-bromo-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
SMILESO=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1cc(Br)c(OCc2cccc3ccccc23)c([N+](=O)[O-])c1
InChIInChI=1S/C32H27BrN4O4/c33-27-17-21(18-29(37(39)40)30(27)41-20-24-13-8-12-22-9-4-5-14-25(22)24)19-34-36-31(23-10-2-1-3-11-23)35-28-16-7-6-15-26(28)32(36)38/h4-9,12-19,23H,1-3,10-11,20H2
InChIKeyLNXWPTDFVZCBJK-UHFFFAOYSA-N
XLogP7.73
TPSA99.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.50
LogP ≤ 57.73
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

2-[2-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-phenylacetamide
CID 126299251
6-bromo-2-cyclohexyl-3-[[4-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126324517
3-[[3-bromo-5-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126302100
3-[[4-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126287645
2-cyclohexyl-3-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126306064
6-bromo-3-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126318791
6-bromo-3-[[3-bromo-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126294350
3-[[5-bromo-2-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126314528
3-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126294056
2-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]methyl]benzonitrile
CID 126317967
2-cyclohexyl-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
CID 126305129
2-[2,6-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile
CID 126302744

Frequently Asked Questions

What is the IUPAC name of 3-[[3-bromo-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The IUPAC name of 3-[[3-bromo-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one (CID 126311235) is 3-[[3-bromo-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one.
What is the SMILES notation for 3-[[3-bromo-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The canonical SMILES for 3-[[3-bromo-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one is O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1cc(Br)c(OCc2cccc3ccccc23)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[[3-bromo-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The InChIKey is LNXWPTDFVZCBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27BrN4O4/c33-27-17-21(18-29(37(39)40)30(27)41-20-24-13-8-12-22-9-4-5-14-25(22)24)19-34-36-31(23-10-2-1-3-11-23)35-28-16-7-6-15-26(28)32(36)38/h4-9,12-19,23H,1-3,10-11,20H2.
What are the key properties of 3-[[3-bromo-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
3-[[3-bromo-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one has a molecular weight of 611.50 g/mol, XLogP of 7.73, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-bromo-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one is sourced from PubChem (CID 126311235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).