2-cyclohexyl-3-[[4-[(3-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one

C32H32FN3O3 — CID 126309865

IUPAC2-cyclohexyl-3-[[4-[(3-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
SMILESC=CCc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(OC)c1OCc1cccc(F)c1
InChIInChI=1S/C32H32FN3O3/c1-3-10-25-17-23(19-29(38-2)30(25)39-21-22-11-9-14-26(33)18-22)20-34-36-31(24-12-5-4-6-13-24)35-28-16-8-7-15-27(28)32(36)37/h3,7-9,11,14-20,24H,1,4-6,10,12-13,21H2,2H3
InChIKeyJIELMNHWLDUIER-UHFFFAOYSA-N
MW525.62 g/mol
LogP6.78
Rot. Bonds9

About 2-cyclohexyl-3-[[4-[(3-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one

2-cyclohexyl-3-[[4-[(3-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one (PubChem CID 126309865) has the molecular formula C32H32FN3O3 and a molecular weight of 525.62 g/mol. Its IUPAC name is 2-cyclohexyl-3-[[4-[(3-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name2-cyclohexyl-3-[[4-[(3-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
PubChem CID126309865
Molecular FormulaC32H32FN3O3
Molecular Weight525.62 g/mol
Exact Mass525.24
IUPAC Name2-cyclohexyl-3-[[4-[(3-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
SMILESC=CCc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(OC)c1OCc1cccc(F)c1
InChIInChI=1S/C32H32FN3O3/c1-3-10-25-17-23(19-29(38-2)30(25)39-21-22-11-9-14-26(33)18-22)20-34-36-31(24-12-5-4-6-13-24)35-28-16-8-7-15-27(28)32(36)37/h3,7-9,11,14-20,24H,1,4-6,10,12-13,21H2,2H3
InChIKeyJIELMNHWLDUIER-UHFFFAOYSA-N
XLogP6.78
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.62
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-cyclohexyl-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
CID 126305129
2-cyclohexyl-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
CID 126298473
3-[[2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126303743
ethyl (2R)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]propanoate
CID 126313779
2-cyclohexyl-3-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126306064
3-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126306739
2-cyclohexyl-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126309535
6-bromo-2-cyclohexyl-3-[[4-[(2,4-dibromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
CID 126323030
2-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzonitrile
CID 126322004
6-bromo-3-[[2-bromo-3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126319687
2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 126313700
6-bromo-3-[[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126329863

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-3-[[4-[(3-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one?
The IUPAC name of 2-cyclohexyl-3-[[4-[(3-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one (CID 126309865) is 2-cyclohexyl-3-[[4-[(3-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 2-cyclohexyl-3-[[4-[(3-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 2-cyclohexyl-3-[[4-[(3-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one is C=CCc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(OC)c1OCc1cccc(F)c1.
What is the InChIKey of 2-cyclohexyl-3-[[4-[(3-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one?
The InChIKey is JIELMNHWLDUIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN3O3/c1-3-10-25-17-23(19-29(38-2)30(25)39-21-22-11-9-14-26(33)18-22)20-34-36-31(24-12-5-4-6-13-24)35-28-16-8-7-15-27(28)32(36)37/h3,7-9,11,14-20,24H,1,4-6,10,12-13,21H2,2H3.
What are the key properties of 2-cyclohexyl-3-[[4-[(3-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one?
2-cyclohexyl-3-[[4-[(3-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one has a molecular weight of 525.62 g/mol, XLogP of 6.78, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-3-[[4-[(3-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126309865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).