3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one

C30H23Cl2N3O3 — CID 126406150

IUPAC3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
SMILESCCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C30H23Cl2N3O3/c1-2-37-27-17-21(16-25(32)28(27)38-19-20-12-14-23(31)15-13-20)18-33-35-29(22-8-4-3-5-9-22)34-26-11-7-6-10-24(26)30(35)36/h3-18H,2,19H2,1H3
InChIKeyDOVXDIJMIJSZKN-UHFFFAOYSA-N
MW544.44 g/mol
LogP7.23
Rot. Bonds8

About 3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one

3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one (PubChem CID 126406150) has the molecular formula C30H23Cl2N3O3 and a molecular weight of 544.44 g/mol. Its IUPAC name is 3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one.

Molecular Properties

Compound Name3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
PubChem CID126406150
Molecular FormulaC30H23Cl2N3O3
Molecular Weight544.44 g/mol
Exact Mass543.11
IUPAC Name3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
SMILESCCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C30H23Cl2N3O3/c1-2-37-27-17-21(16-25(32)28(27)38-19-20-12-14-23(31)15-13-20)18-33-35-29(22-8-4-3-5-9-22)34-26-11-7-6-10-24(26)30(35)36/h3-18H,2,19H2,1H3
InChIKeyDOVXDIJMIJSZKN-UHFFFAOYSA-N
XLogP7.23
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.44
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126311604
3-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126408846
3-[(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126405181
2-[2-chloro-6-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile
CID 126408443
3-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126405625
3-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126408259
3-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126289550
3-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126280842
4-[[2-chloro-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126411375
2-(5-chloro-1-benzofuran-2-yl)-3-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one
CID 126281674
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-chloro-5-ethoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126296004
3-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126291545

Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one?
The IUPAC name of 3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one (CID 126406150) is 3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one.
What is the SMILES notation for 3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one?
The canonical SMILES for 3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one is CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)c1OCc1ccc(Cl)cc1.
What is the InChIKey of 3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one?
The InChIKey is DOVXDIJMIJSZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23Cl2N3O3/c1-2-37-27-17-21(16-25(32)28(27)38-19-20-12-14-23(31)15-13-20)18-33-35-29(22-8-4-3-5-9-22)34-26-11-7-6-10-24(26)30(35)36/h3-18H,2,19H2,1H3.
What are the key properties of 3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one?
3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one has a molecular weight of 544.44 g/mol, XLogP of 7.23, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one is sourced from PubChem (CID 126406150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).