2-cyclohexyl-3-[[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one

C28H25FN4O4 — CID 126295664

IUPAC2-cyclohexyl-3-[[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one
SMILESO=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1ccc(OCc2ccc(F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C28H25FN4O4/c29-22-13-10-19(11-14-22)18-37-26-15-12-20(16-25(26)33(35)36)17-30-32-27(21-6-2-1-3-7-21)31-24-9-5-4-8-23(24)28(32)34/h4-5,8-17,21H,1-3,6-7,18H2
InChIKeyNELZMZPMGBIDAC-UHFFFAOYSA-N
MW500.53 g/mol
LogP5.95
Rot. Bonds7

About 2-cyclohexyl-3-[[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one

2-cyclohexyl-3-[[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one (PubChem CID 126295664) has the molecular formula C28H25FN4O4 and a molecular weight of 500.53 g/mol. Its IUPAC name is 2-cyclohexyl-3-[[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name2-cyclohexyl-3-[[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one
PubChem CID126295664
Molecular FormulaC28H25FN4O4
Molecular Weight500.53 g/mol
Exact Mass500.19
IUPAC Name2-cyclohexyl-3-[[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one
SMILESO=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1ccc(OCc2ccc(F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C28H25FN4O4/c29-22-13-10-19(11-14-22)18-37-26-15-12-20(16-25(26)33(35)36)17-30-32-27(21-6-2-1-3-7-21)31-24-9-5-4-8-23(24)28(32)34/h4-5,8-17,21H,1-3,6-7,18H2
InChIKeyNELZMZPMGBIDAC-UHFFFAOYSA-N
XLogP5.95
TPSA99.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.53
LogP ≤ 55.95
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

3-[[4-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126287645
2-cyclohexyl-3-[[4-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126304761
2-cyclohexyl-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126309535
2-cyclohexyl-3-[[4-(2,2-dimethylpropoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126303015
(2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]propanoic acid
CID 126308660
6-bromo-2-cyclohexyl-3-[[4-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126324517
3-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126306739
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-nitrophenyl]methylideneamino]-6-bromo-2-cyclohexylquinazolin-4-one
CID 126328049
3-[[5-bromo-2-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126314528
6-bromo-3-[[5-bromo-2-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126332124
4-[[2-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126299051
3-[[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzoic acid
CID 126311917

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-3-[[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one?
The IUPAC name of 2-cyclohexyl-3-[[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one (CID 126295664) is 2-cyclohexyl-3-[[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 2-cyclohexyl-3-[[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 2-cyclohexyl-3-[[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one is O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1ccc(OCc2ccc(F)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-cyclohexyl-3-[[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one?
The InChIKey is NELZMZPMGBIDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O4/c29-22-13-10-19(11-14-22)18-37-26-15-12-20(16-25(26)33(35)36)17-30-32-27(21-6-2-1-3-7-21)31-24-9-5-4-8-23(24)28(32)34/h4-5,8-17,21H,1-3,6-7,18H2.
What are the key properties of 2-cyclohexyl-3-[[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one?
2-cyclohexyl-3-[[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one has a molecular weight of 500.53 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-3-[[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126295664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).