(E)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile

C19H14ClN3O3 — CID 135782646

IUPAC(E)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(\C#N)c2nc3ccc(Cl)cc3c(=O)[nH]2)cc1OC
InChIInChI=1S/C19H14ClN3O3/c1-25-16-6-3-11(8-17(16)26-2)7-12(10-21)18-22-15-5-4-13(20)9-14(15)19(24)23-18/h3-9H,1-2H3,(H,22,23,24)/b12-7+
InChIKeyMOZKXDOABPCEQA-KPKJPENVSA-N
MW367.79 g/mol
LogP3.66
Rot. Bonds4

About (E)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile

(E)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile (PubChem CID 135782646) has the molecular formula C19H14ClN3O3 and a molecular weight of 367.79 g/mol. Its IUPAC name is (E)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
PubChem CID135782646
Molecular FormulaC19H14ClN3O3
Molecular Weight367.79 g/mol
Exact Mass367.07
IUPAC Name(E)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(\C#N)c2nc3ccc(Cl)cc3c(=O)[nH]2)cc1OC
InChIInChI=1S/C19H14ClN3O3/c1-25-16-6-3-11(8-17(16)26-2)7-12(10-21)18-22-15-5-4-13(20)9-14(15)19(24)23-18/h3-9H,1-2H3,(H,22,23,24)/b12-7+
InChIKeyMOZKXDOABPCEQA-KPKJPENVSA-N
XLogP3.66
TPSA88.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.79
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-2-[(Z)-1-chloro-2-(3,4-dimethoxyphenyl)ethenyl]-3H-quinazolin-4-one
CID 135811879
2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile
CID 135448620
3-[3-methoxy-4-(2-methylpropoxy)phenyl]-2-(6-methoxy-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135400149
(Z)-3-(3-ethoxy-4-methoxyphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 136822089
6-chloro-2-[(Z)-1-chloro-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3H-quinazolin-4-one
CID 135811921
2-(6-ethoxy-4-oxo-3H-quinazolin-2-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile
CID 135520887
ethyl 2-[4-[2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]acetate
CID 135413367
(E)-3-(4-chlorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135468676
6-chloro-2-[(Z)-1-chloro-2-(3-chloro-4,5-dimethoxyphenyl)ethenyl]-3H-quinazolin-4-one
CID 135811958
2-[4-[(E)-2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-phenylacetamide
CID 135782573
2-(6-methoxy-4-oxo-3H-quinazolin-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enenitrile
CID 135519723
3-(2-methoxyphenyl)-2-(6-methyl-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135400143

Frequently Asked Questions

What is the IUPAC name of (E)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile (CID 135782646) is (E)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile is COc1ccc(/C=C(\C#N)c2nc3ccc(Cl)cc3c(=O)[nH]2)cc1OC.
What is the InChIKey of (E)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile?
The InChIKey is MOZKXDOABPCEQA-KPKJPENVSA-N. The full InChI is InChI=1S/C19H14ClN3O3/c1-25-16-6-3-11(8-17(16)26-2)7-12(10-21)18-22-15-5-4-13(20)9-14(15)19(24)23-18/h3-9H,1-2H3,(H,22,23,24)/b12-7+.
What are the key properties of (E)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile?
(E)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile has a molecular weight of 367.79 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 135782646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).