3-[(5-chloro-3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one

C25H24ClN3O3 — CID 126286700

IUPAC3-[(5-chloro-3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
SMILESC#CCOc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Cl)cc1OC
InChIInChI=1S/C25H24ClN3O3/c1-3-13-32-23-18(14-19(26)15-22(23)31-2)16-27-29-24(17-9-5-4-6-10-17)28-21-12-8-7-11-20(21)25(29)30/h1,7-8,11-12,14-17H,4-6,9-10,13H2,2H3
InChIKeyKFZBRQZWVKGUBM-UHFFFAOYSA-N
MW449.94 g/mol
LogP5.00
Rot. Bonds6

About 3-[(5-chloro-3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one

3-[(5-chloro-3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one (PubChem CID 126286700) has the molecular formula C25H24ClN3O3 and a molecular weight of 449.94 g/mol. Its IUPAC name is 3-[(5-chloro-3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one.

Molecular Properties

Compound Name3-[(5-chloro-3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
PubChem CID126286700
Molecular FormulaC25H24ClN3O3
Molecular Weight449.94 g/mol
Exact Mass449.15
IUPAC Name3-[(5-chloro-3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
SMILESC#CCOc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Cl)cc1OC
InChIInChI=1S/C25H24ClN3O3/c1-3-13-32-23-18(14-19(26)15-22(23)31-2)16-27-29-24(17-9-5-4-6-10-17)28-21-12-8-7-11-20(21)25(29)30/h1,7-8,11-12,14-17H,4-6,9-10,13H2,2H3
InChIKeyKFZBRQZWVKGUBM-UHFFFAOYSA-N
XLogP5.00
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.94
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

3-[[5-chloro-3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126297056
2-cyclohexyl-3-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
CID 126294015
3-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126287063
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
6-bromo-3-[[5-chloro-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126331793
2-cyclohexyl-3-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]quinazolin-4-one
CID 126311649
2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]acetamide
CID 126323864
6-bromo-3-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126319798
2-[2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetic acid
CID 126312018
6-bromo-3-[[5-chloro-3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126327403
6-bromo-3-[[5-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126323225

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one?
The IUPAC name of 3-[(5-chloro-3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one (CID 126286700) is 3-[(5-chloro-3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one.
What is the SMILES notation for 3-[(5-chloro-3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one?
The canonical SMILES for 3-[(5-chloro-3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one is C#CCOc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Cl)cc1OC.
What is the InChIKey of 3-[(5-chloro-3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one?
The InChIKey is KFZBRQZWVKGUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O3/c1-3-13-32-23-18(14-19(26)15-22(23)31-2)16-27-29-24(17-9-5-4-6-10-17)28-21-12-8-7-11-20(21)25(29)30/h1,7-8,11-12,14-17H,4-6,9-10,13H2,2H3.
What are the key properties of 3-[(5-chloro-3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one?
3-[(5-chloro-3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one has a molecular weight of 449.94 g/mol, XLogP of 5.00, 6 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-prop-2-ynoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one is sourced from PubChem (CID 126286700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).