2-cyclohexyl-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one

C36H35N3O3 — CID 126305129

IUPAC2-cyclohexyl-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
SMILESC=CCc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(OC)c1OCc1cccc2ccccc12
InChIInChI=1S/C36H35N3O3/c1-3-12-28-21-25(22-33(41-2)34(28)42-24-29-17-11-16-26-13-7-8-18-30(26)29)23-37-39-35(27-14-5-4-6-15-27)38-32-20-10-9-19-31(32)36(39)40/h3,7-11,13,16-23,27H,1,4-6,12,14-15,24H2,2H3
InChIKeyOXQNFEKJCWRNOY-UHFFFAOYSA-N
MW557.69 g/mol
LogP7.80
Rot. Bonds9

About 2-cyclohexyl-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one

2-cyclohexyl-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one (PubChem CID 126305129) has the molecular formula C36H35N3O3 and a molecular weight of 557.69 g/mol. Its IUPAC name is 2-cyclohexyl-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name2-cyclohexyl-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
PubChem CID126305129
Molecular FormulaC36H35N3O3
Molecular Weight557.69 g/mol
Exact Mass557.27
IUPAC Name2-cyclohexyl-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
SMILESC=CCc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(OC)c1OCc1cccc2ccccc12
InChIInChI=1S/C36H35N3O3/c1-3-12-28-21-25(22-33(41-2)34(28)42-24-29-17-11-16-26-13-7-8-18-30(26)29)23-37-39-35(27-14-5-4-6-15-27)38-32-20-10-9-19-31(32)36(39)40/h3,7-11,13,16-23,27H,1,4-6,12,14-15,24H2,2H3
InChIKeyOXQNFEKJCWRNOY-UHFFFAOYSA-N
XLogP7.80
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.69
LogP ≤ 57.80
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-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126306064
2-cyclohexyl-3-[[4-[(3-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
CID 126309865
2-cyclohexyl-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
CID 126298473
3-[[5-chloro-3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126297056
2-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzonitrile
CID 126322004
ethyl (2R)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]propanoate
CID 126313779
6-bromo-2-cyclohexyl-3-[[4-[(2,4-dibromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
CID 126323030
3-[[2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126303743
3-[[3-bromo-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126311235
ethyl 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]acetate
CID 126288237
2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
CID 126288778
6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126342598

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one?
The IUPAC name of 2-cyclohexyl-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one (CID 126305129) is 2-cyclohexyl-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 2-cyclohexyl-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 2-cyclohexyl-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one is C=CCc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(OC)c1OCc1cccc2ccccc12.
What is the InChIKey of 2-cyclohexyl-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one?
The InChIKey is OXQNFEKJCWRNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N3O3/c1-3-12-28-21-25(22-33(41-2)34(28)42-24-29-17-11-16-26-13-7-8-18-30(26)29)23-37-39-35(27-14-5-4-6-15-27)38-32-20-10-9-19-31(32)36(39)40/h3,7-11,13,16-23,27H,1,4-6,12,14-15,24H2,2H3.
What are the key properties of 2-cyclohexyl-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one?
2-cyclohexyl-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one has a molecular weight of 557.69 g/mol, XLogP of 7.80, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126305129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).