3-[[5-chloro-3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one

C33H30ClN3O3 — CID 126297056

IUPAC3-[[5-chloro-3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
SMILESCOc1cc(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1OCc1cccc2ccccc12
InChIInChI=1S/C33H30ClN3O3/c1-39-30-19-26(34)18-25(31(30)40-21-24-14-9-13-22-10-5-6-15-27(22)24)20-35-37-32(23-11-3-2-4-12-23)36-29-17-8-7-16-28(29)33(37)38/h5-10,13-20,23H,2-4,11-12,21H2,1H3
InChIKeyNVCQCQWJHUKNTQ-UHFFFAOYSA-N
MW552.07 g/mol
LogP7.72
Rot. Bonds7

About 3-[[5-chloro-3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one

3-[[5-chloro-3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one (PubChem CID 126297056) has the molecular formula C33H30ClN3O3 and a molecular weight of 552.07 g/mol. Its IUPAC name is 3-[[5-chloro-3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one.

Molecular Properties

Compound Name3-[[5-chloro-3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
PubChem CID126297056
Molecular FormulaC33H30ClN3O3
Molecular Weight552.07 g/mol
Exact Mass551.20
IUPAC Name3-[[5-chloro-3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
SMILESCOc1cc(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1OCc1cccc2ccccc12
InChIInChI=1S/C33H30ClN3O3/c1-39-30-19-26(34)18-25(31(30)40-21-24-14-9-13-22-10-5-6-15-27(22)24)20-35-37-32(23-11-3-2-4-12-23)36-29-17-8-7-16-28(29)33(37)38/h5-10,13-20,23H,2-4,11-12,21H2,1H3
InChIKeyNVCQCQWJHUKNTQ-UHFFFAOYSA-N
XLogP7.72
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.07
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[5-chloro-3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one with MolForge

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Related Compounds

3-[(5-chloro-3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126286700
2-cyclohexyl-3-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126306064
2-cyclohexyl-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
CID 126305129
6-bromo-3-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126319798
6-bromo-3-[[5-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126323225
6-bromo-3-[[5-chloro-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126331793
6-bromo-3-[[5-chloro-3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126327403
3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126302253
3-[[5-chloro-3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126314673
3-[(5-chloro-2-ethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126284783
2-cyclohexyl-3-[[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126286753
3-[[2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126303743

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The IUPAC name of 3-[[5-chloro-3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one (CID 126297056) is 3-[[5-chloro-3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one.
What is the SMILES notation for 3-[[5-chloro-3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The canonical SMILES for 3-[[5-chloro-3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one is COc1cc(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1OCc1cccc2ccccc12.
What is the InChIKey of 3-[[5-chloro-3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The InChIKey is NVCQCQWJHUKNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClN3O3/c1-39-30-19-26(34)18-25(31(30)40-21-24-14-9-13-22-10-5-6-15-27(22)24)20-35-37-32(23-11-3-2-4-12-23)36-29-17-8-7-16-28(29)33(37)38/h5-10,13-20,23H,2-4,11-12,21H2,1H3.
What are the key properties of 3-[[5-chloro-3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
3-[[5-chloro-3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one has a molecular weight of 552.07 g/mol, XLogP of 7.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one is sourced from PubChem (CID 126297056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).