3-[3-methoxy-4-(2-methylpropoxy)phenyl]-2-(6-methoxy-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile

C23H23N3O4 — CID 135400149

IUPAC3-[3-methoxy-4-(2-methylpropoxy)phenyl]-2-(6-methoxy-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
SMILESCOc1ccc2nc(C(C#N)=Cc3ccc(OCC(C)C)c(OC)c3)[nH]c(=O)c2c1
InChIInChI=1S/C23H23N3O4/c1-14(2)13-30-20-8-5-15(10-21(20)29-4)9-16(12-24)22-25-19-7-6-17(28-3)11-18(19)23(27)26-22/h5-11,14H,13H2,1-4H3,(H,25,26,27)
InChIKeyWGIWJRMTKWNFFN-UHFFFAOYSA-N
MW405.45 g/mol
LogP4.04
Rot. Bonds7

About 3-[3-methoxy-4-(2-methylpropoxy)phenyl]-2-(6-methoxy-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile

3-[3-methoxy-4-(2-methylpropoxy)phenyl]-2-(6-methoxy-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile (PubChem CID 135400149) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is 3-[3-methoxy-4-(2-methylpropoxy)phenyl]-2-(6-methoxy-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[3-methoxy-4-(2-methylpropoxy)phenyl]-2-(6-methoxy-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
PubChem CID135400149
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name3-[3-methoxy-4-(2-methylpropoxy)phenyl]-2-(6-methoxy-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
SMILESCOc1ccc2nc(C(C#N)=Cc3ccc(OCC(C)C)c(OC)c3)[nH]c(=O)c2c1
InChIInChI=1S/C23H23N3O4/c1-14(2)13-30-20-8-5-15(10-21(20)29-4)9-16(12-24)22-25-19-7-6-17(28-3)11-18(19)23(27)26-22/h5-11,14H,13H2,1-4H3,(H,25,26,27)
InChIKeyWGIWJRMTKWNFFN-UHFFFAOYSA-N
XLogP4.04
TPSA97.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.04
H-Bond Donors ≤ 51
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-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile
CID 135520887
(E)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 135782646
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
ethyl 2-[4-[2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]acetate
CID 135413367
(Z)-3-(3-ethoxy-4-methoxyphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 136822089
2-[(E)-1-chloro-2-[3-methoxy-4-(2-methylpropoxy)phenyl]ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid
CID 154810553
2-(6-ethoxy-4-oxo-3H-quinazolin-2-yl)-3-(3-hydroxyphenyl)prop-2-enenitrile
CID 135520895
2-[4-[(E)-2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-phenylacetamide
CID 135782573
2-[4-[2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]-2-methoxyphenoxy]-N-(4-ethoxyphenyl)acetamide
CID 135526039
(E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enenitrile
CID 7912652
2-[4-[(E)-2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide
CID 135602708

Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-4-(2-methylpropoxy)phenyl]-2-(6-methoxy-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
The IUPAC name of 3-[3-methoxy-4-(2-methylpropoxy)phenyl]-2-(6-methoxy-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile (CID 135400149) is 3-[3-methoxy-4-(2-methylpropoxy)phenyl]-2-(6-methoxy-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[3-methoxy-4-(2-methylpropoxy)phenyl]-2-(6-methoxy-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
The canonical SMILES for 3-[3-methoxy-4-(2-methylpropoxy)phenyl]-2-(6-methoxy-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile is COc1ccc2nc(C(C#N)=Cc3ccc(OCC(C)C)c(OC)c3)[nH]c(=O)c2c1.
What is the InChIKey of 3-[3-methoxy-4-(2-methylpropoxy)phenyl]-2-(6-methoxy-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
The InChIKey is WGIWJRMTKWNFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-14(2)13-30-20-8-5-15(10-21(20)29-4)9-16(12-24)22-25-19-7-6-17(28-3)11-18(19)23(27)26-22/h5-11,14H,13H2,1-4H3,(H,25,26,27).
What are the key properties of 3-[3-methoxy-4-(2-methylpropoxy)phenyl]-2-(6-methoxy-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
3-[3-methoxy-4-(2-methylpropoxy)phenyl]-2-(6-methoxy-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile has a molecular weight of 405.45 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxy-4-(2-methylpropoxy)phenyl]-2-(6-methoxy-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile is sourced from PubChem (CID 135400149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).