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

C19H15N3O3 — CID 135520895

IUPAC2-(6-ethoxy-4-oxo-3H-quinazolin-2-yl)-3-(3-hydroxyphenyl)prop-2-enenitrile
SMILESCCOc1ccc2nc(C(C#N)=Cc3cccc(O)c3)[nH]c(=O)c2c1
InChIInChI=1S/C19H15N3O3/c1-2-25-15-6-7-17-16(10-15)19(24)22-18(21-17)13(11-20)8-12-4-3-5-14(23)9-12/h3-10,23H,2H2,1H3,(H,21,22,24)
InChIKeyFNQNTMOLPZZRRZ-UHFFFAOYSA-N
MW333.35 g/mol
LogP3.09
Rot. Bonds4

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

2-(6-ethoxy-4-oxo-3H-quinazolin-2-yl)-3-(3-hydroxyphenyl)prop-2-enenitrile (PubChem CID 135520895) has the molecular formula C19H15N3O3 and a molecular weight of 333.35 g/mol. Its IUPAC name is 2-(6-ethoxy-4-oxo-3H-quinazolin-2-yl)-3-(3-hydroxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(6-ethoxy-4-oxo-3H-quinazolin-2-yl)-3-(3-hydroxyphenyl)prop-2-enenitrile
PubChem CID135520895
Molecular FormulaC19H15N3O3
Molecular Weight333.35 g/mol
Exact Mass333.11
IUPAC Name2-(6-ethoxy-4-oxo-3H-quinazolin-2-yl)-3-(3-hydroxyphenyl)prop-2-enenitrile
SMILESCCOc1ccc2nc(C(C#N)=Cc3cccc(O)c3)[nH]c(=O)c2c1
InChIInChI=1S/C19H15N3O3/c1-2-25-15-6-7-17-16(10-15)19(24)22-18(21-17)13(11-20)8-12-4-3-5-14(23)9-12/h3-10,23H,2H2,1H3,(H,21,22,24)
InChIKeyFNQNTMOLPZZRRZ-UHFFFAOYSA-N
XLogP3.09
TPSA99.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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
2-(6-methoxy-4-oxo-3H-quinazolin-2-yl)-3-pyridin-3-ylprop-2-enenitrile
CID 135519711
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
2-(6-methoxy-4-oxo-3H-quinazolin-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enenitrile
CID 135519723
2-[4-[(E)-2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenoxy]-N-(4-ethoxyphenyl)acetamide
CID 135602702
2-[4-[2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]-2-methoxyphenoxy]-N-(4-ethoxyphenyl)acetamide
CID 135526039
(Z)-3-[4-[(2,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 136781560
(Z)-3-(3-butoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 110537057
(Z)-3-(3-bromo-4-propoxyphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 136781684
(Z)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 136822103
3-[4-(dimethylamino)phenyl]-2-(6-ethyl-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135424230

Frequently Asked Questions

What is the IUPAC name of 2-(6-ethoxy-4-oxo-3H-quinazolin-2-yl)-3-(3-hydroxyphenyl)prop-2-enenitrile?
The IUPAC name of 2-(6-ethoxy-4-oxo-3H-quinazolin-2-yl)-3-(3-hydroxyphenyl)prop-2-enenitrile (CID 135520895) is 2-(6-ethoxy-4-oxo-3H-quinazolin-2-yl)-3-(3-hydroxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(6-ethoxy-4-oxo-3H-quinazolin-2-yl)-3-(3-hydroxyphenyl)prop-2-enenitrile?
The canonical SMILES for 2-(6-ethoxy-4-oxo-3H-quinazolin-2-yl)-3-(3-hydroxyphenyl)prop-2-enenitrile is CCOc1ccc2nc(C(C#N)=Cc3cccc(O)c3)[nH]c(=O)c2c1.
What is the InChIKey of 2-(6-ethoxy-4-oxo-3H-quinazolin-2-yl)-3-(3-hydroxyphenyl)prop-2-enenitrile?
The InChIKey is FNQNTMOLPZZRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O3/c1-2-25-15-6-7-17-16(10-15)19(24)22-18(21-17)13(11-20)8-12-4-3-5-14(23)9-12/h3-10,23H,2H2,1H3,(H,21,22,24).
What are the key properties of 2-(6-ethoxy-4-oxo-3H-quinazolin-2-yl)-3-(3-hydroxyphenyl)prop-2-enenitrile?
2-(6-ethoxy-4-oxo-3H-quinazolin-2-yl)-3-(3-hydroxyphenyl)prop-2-enenitrile has a molecular weight of 333.35 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-ethoxy-4-oxo-3H-quinazolin-2-yl)-3-(3-hydroxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 135520895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).