2-(6-ethoxy-4-oxo-3H-quinazolin-2-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile

C20H17N3O4 — CID 135520887

IUPAC2-(6-ethoxy-4-oxo-3H-quinazolin-2-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile
SMILESCCOc1ccc2nc(C(C#N)=Cc3ccc(O)c(OC)c3)[nH]c(=O)c2c1
InChIInChI=1S/C20H17N3O4/c1-3-27-14-5-6-16-15(10-14)20(25)23-19(22-16)13(11-21)8-12-4-7-17(24)18(9-12)26-2/h4-10,24H,3H2,1-2H3,(H,22,23,25)
InChIKeyVPAHVTFLZWVWIO-UHFFFAOYSA-N
MW363.37 g/mol
LogP3.10
Rot. Bonds5

About 2-(6-ethoxy-4-oxo-3H-quinazolin-2-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile

2-(6-ethoxy-4-oxo-3H-quinazolin-2-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile (PubChem CID 135520887) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is 2-(6-ethoxy-4-oxo-3H-quinazolin-2-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(6-ethoxy-4-oxo-3H-quinazolin-2-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile
PubChem CID135520887
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC Name2-(6-ethoxy-4-oxo-3H-quinazolin-2-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile
SMILESCCOc1ccc2nc(C(C#N)=Cc3ccc(O)c(OC)c3)[nH]c(=O)c2c1
InChIInChI=1S/C20H17N3O4/c1-3-27-14-5-6-16-15(10-14)20(25)23-19(22-16)13(11-21)8-12-4-7-17(24)18(9-12)26-2/h4-10,24H,3H2,1-2H3,(H,22,23,25)
InChIKeyVPAHVTFLZWVWIO-UHFFFAOYSA-N
XLogP3.10
TPSA108.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(6-ethoxy-4-oxo-3H-quinazolin-2-yl)-3-(3-hydroxyphenyl)prop-2-enenitrile
CID 135520895
(Z)-3-(3-ethoxy-4-methoxyphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 136822089
3-[3-methoxy-4-(2-methylpropoxy)phenyl]-2-(6-methoxy-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135400149
(E)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 135782646
ethyl 2-[4-[2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]acetate
CID 135413367
2-[4-[2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]-2-methoxyphenoxy]-N-(4-ethoxyphenyl)acetamide
CID 135526039
2-(6-methoxy-4-oxo-3H-quinazolin-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enenitrile
CID 135519723
2-(6-methoxy-4-oxo-3H-quinazolin-2-yl)-3-pyridin-3-ylprop-2-enenitrile
CID 135519711
(Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135650141
2-[4-[(E)-2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-phenylacetamide
CID 135782573
(Z)-3-(4-ethoxy-3,5-dimethoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 110534900
(E)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(4-ethoxyphenyl)prop-2-enenitrile
CID 83476511

Frequently Asked Questions

What is the IUPAC name of 2-(6-ethoxy-4-oxo-3H-quinazolin-2-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile?
The IUPAC name of 2-(6-ethoxy-4-oxo-3H-quinazolin-2-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile (CID 135520887) is 2-(6-ethoxy-4-oxo-3H-quinazolin-2-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(6-ethoxy-4-oxo-3H-quinazolin-2-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile?
The canonical SMILES for 2-(6-ethoxy-4-oxo-3H-quinazolin-2-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile is CCOc1ccc2nc(C(C#N)=Cc3ccc(O)c(OC)c3)[nH]c(=O)c2c1.
What is the InChIKey of 2-(6-ethoxy-4-oxo-3H-quinazolin-2-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile?
The InChIKey is VPAHVTFLZWVWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4/c1-3-27-14-5-6-16-15(10-14)20(25)23-19(22-16)13(11-21)8-12-4-7-17(24)18(9-12)26-2/h4-10,24H,3H2,1-2H3,(H,22,23,25).
What are the key properties of 2-(6-ethoxy-4-oxo-3H-quinazolin-2-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile?
2-(6-ethoxy-4-oxo-3H-quinazolin-2-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile has a molecular weight of 363.37 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-ethoxy-4-oxo-3H-quinazolin-2-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 135520887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).