6-chloro-2-[(Z)-1-chloro-2-[4-(diethylamino)phenyl]ethenyl]-3H-quinazolin-4-one

C20H19Cl2N3O — CID 135817927

IUPAC6-chloro-2-[(Z)-1-chloro-2-[4-(diethylamino)phenyl]ethenyl]-3H-quinazolin-4-one
SMILESCCN(CC)c1ccc(/C=C(\Cl)c2nc3ccc(Cl)cc3c(=O)[nH]2)cc1
InChIInChI=1S/C20H19Cl2N3O/c1-3-25(4-2)15-8-5-13(6-9-15)11-17(22)19-23-18-10-7-14(21)12-16(18)20(26)24-19/h5-12H,3-4H2,1-2H3,(H,23,24,26)/b17-11-
InChIKeyWWFIDQOFQXHQKP-BOPFTXTBSA-N
MW388.30 g/mol
LogP5.16
Rot. Bonds5

About 6-chloro-2-[(Z)-1-chloro-2-[4-(diethylamino)phenyl]ethenyl]-3H-quinazolin-4-one

6-chloro-2-[(Z)-1-chloro-2-[4-(diethylamino)phenyl]ethenyl]-3H-quinazolin-4-one (PubChem CID 135817927) has the molecular formula C20H19Cl2N3O and a molecular weight of 388.30 g/mol. Its IUPAC name is 6-chloro-2-[(Z)-1-chloro-2-[4-(diethylamino)phenyl]ethenyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-chloro-2-[(Z)-1-chloro-2-[4-(diethylamino)phenyl]ethenyl]-3H-quinazolin-4-one
PubChem CID135817927
Molecular FormulaC20H19Cl2N3O
Molecular Weight388.30 g/mol
Exact Mass387.09
IUPAC Name6-chloro-2-[(Z)-1-chloro-2-[4-(diethylamino)phenyl]ethenyl]-3H-quinazolin-4-one
SMILESCCN(CC)c1ccc(/C=C(\Cl)c2nc3ccc(Cl)cc3c(=O)[nH]2)cc1
InChIInChI=1S/C20H19Cl2N3O/c1-3-25(4-2)15-8-5-13(6-9-15)11-17(22)19-23-18-10-7-14(21)12-16(18)20(26)24-19/h5-12H,3-4H2,1-2H3,(H,23,24,26)/b17-11-
InChIKeyWWFIDQOFQXHQKP-BOPFTXTBSA-N
XLogP5.16
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.30
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Related Compounds

6-chloro-2-[(Z)-1-chloro-2-phenylethenyl]-3H-quinazolin-4-one
CID 135817921
methyl 4-[(Z)-2-chloro-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)ethenyl]benzoate
CID 135811902
6-chloro-2-[(Z)-1-chloro-2-(3,4-dimethoxyphenyl)ethenyl]-3H-quinazolin-4-one
CID 135811879
6-chloro-2-[(Z)-1-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-3H-quinazolin-4-one
CID 137289153
2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile
CID 135448620
6-chloro-2-[(1Z,3Z)-1-chloro-3-methyl-4-phenylbuta-1,3-dienyl]-3H-quinazolin-4-one
CID 136730776
6-chloro-2-[(Z)-1-chloro-2-(3-chloro-4,5-dimethoxyphenyl)ethenyl]-3H-quinazolin-4-one
CID 135811958
7-chloro-2-[(Z)-1-chloro-2-(4-propoxyphenyl)ethenyl]-3H-quinazolin-4-one
CID 135809710
6-chloro-2-[(Z)-1-chloro-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3H-quinazolin-4-one
CID 135811921
7-chloro-2-[(Z)-1-chloro-2-(3,4-dichlorophenyl)ethenyl]-3H-quinazolin-4-one
CID 135847774
4-[2-chloro-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethenyl]benzonitrile
CID 135488318
7-chloro-2-[(Z)-1-chloro-2-(3-chlorophenyl)ethenyl]-3H-quinazolin-4-one
CID 135809695

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(Z)-1-chloro-2-[4-(diethylamino)phenyl]ethenyl]-3H-quinazolin-4-one?
The IUPAC name of 6-chloro-2-[(Z)-1-chloro-2-[4-(diethylamino)phenyl]ethenyl]-3H-quinazolin-4-one (CID 135817927) is 6-chloro-2-[(Z)-1-chloro-2-[4-(diethylamino)phenyl]ethenyl]-3H-quinazolin-4-one.
What is the SMILES notation for 6-chloro-2-[(Z)-1-chloro-2-[4-(diethylamino)phenyl]ethenyl]-3H-quinazolin-4-one?
The canonical SMILES for 6-chloro-2-[(Z)-1-chloro-2-[4-(diethylamino)phenyl]ethenyl]-3H-quinazolin-4-one is CCN(CC)c1ccc(/C=C(\Cl)c2nc3ccc(Cl)cc3c(=O)[nH]2)cc1.
What is the InChIKey of 6-chloro-2-[(Z)-1-chloro-2-[4-(diethylamino)phenyl]ethenyl]-3H-quinazolin-4-one?
The InChIKey is WWFIDQOFQXHQKP-BOPFTXTBSA-N. The full InChI is InChI=1S/C20H19Cl2N3O/c1-3-25(4-2)15-8-5-13(6-9-15)11-17(22)19-23-18-10-7-14(21)12-16(18)20(26)24-19/h5-12H,3-4H2,1-2H3,(H,23,24,26)/b17-11-.
What are the key properties of 6-chloro-2-[(Z)-1-chloro-2-[4-(diethylamino)phenyl]ethenyl]-3H-quinazolin-4-one?
6-chloro-2-[(Z)-1-chloro-2-[4-(diethylamino)phenyl]ethenyl]-3H-quinazolin-4-one has a molecular weight of 388.30 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(Z)-1-chloro-2-[4-(diethylamino)phenyl]ethenyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135817927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).