2-[[4-chloro-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile

C29H25ClN4O2 — CID 126291166

IUPAC2-[[4-chloro-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COc1ccc(Cl)cc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O
InChIInChI=1S/C29H25ClN4O2/c30-24-14-15-27(36-19-22-11-5-4-10-21(22)17-31)23(16-24)18-32-34-28(20-8-2-1-3-9-20)33-26-13-7-6-12-25(26)29(34)35/h4-7,10-16,18,20H,1-3,8-9,19H2
InChIKeySMHMXEYZAUVEKZ-UHFFFAOYSA-N
MW497.00 g/mol
LogP6.43
Rot. Bonds6

About 2-[[4-chloro-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile

2-[[4-chloro-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile (PubChem CID 126291166) has the molecular formula C29H25ClN4O2 and a molecular weight of 497.00 g/mol. Its IUPAC name is 2-[[4-chloro-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-chloro-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile
PubChem CID126291166
Molecular FormulaC29H25ClN4O2
Molecular Weight497.00 g/mol
Exact Mass496.17
IUPAC Name2-[[4-chloro-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COc1ccc(Cl)cc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O
InChIInChI=1S/C29H25ClN4O2/c30-24-14-15-27(36-19-22-11-5-4-10-21(22)17-31)23(16-24)18-32-34-28(20-8-2-1-3-9-20)33-26-13-7-6-12-25(26)29(34)35/h4-7,10-16,18,20H,1-3,8-9,19H2
InChIKeySMHMXEYZAUVEKZ-UHFFFAOYSA-N
XLogP6.43
TPSA80.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.00
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[[4-chloro-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile with MolForge

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Related Compounds

2-[[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]methyl]benzonitrile
CID 126299472
2-[[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzonitrile
CID 126305986
3-[(5-chloro-2-ethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126284783
2-[4-chloro-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide
CID 126289284
2-[[3-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzonitrile
CID 126317674
2-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]methyl]benzonitrile
CID 126311006
3-[[5-chloro-3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126297056
3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126307309
3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126302253
2-[[4-chloro-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile
CID 126288511
2-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]methyl]benzonitrile
CID 126317967
2-cyclohexyl-3-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126290795

Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[4-chloro-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile (CID 126291166) is 2-[[4-chloro-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-chloro-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[4-chloro-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile is N#Cc1ccccc1COc1ccc(Cl)cc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O.
What is the InChIKey of 2-[[4-chloro-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile?
The InChIKey is SMHMXEYZAUVEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN4O2/c30-24-14-15-27(36-19-22-11-5-4-10-21(22)17-31)23(16-24)18-32-34-28(20-8-2-1-3-9-20)33-26-13-7-6-12-25(26)29(34)35/h4-7,10-16,18,20H,1-3,8-9,19H2.
What are the key properties of 2-[[4-chloro-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile?
2-[[4-chloro-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile has a molecular weight of 497.00 g/mol, XLogP of 6.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 126291166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).