2-[4-[(E)-2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenoxy]-N-(4-ethoxyphenyl)acetamide

C27H22N4O4 — CID 135602702

IUPAC2-[4-[(E)-2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenoxy]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)COc2ccc(/C=C(\C#N)c3nc4ccccc4c(=O)[nH]3)cc2)cc1
InChIInChI=1S/C27H22N4O4/c1-2-34-21-13-9-20(10-14-21)29-25(32)17-35-22-11-7-18(8-12-22)15-19(16-28)26-30-24-6-4-3-5-23(24)27(33)31-26/h3-15H,2,17H2,1H3,(H,29,32)(H,30,31,33)/b19-15+
InChIKeyBHTJAEUGFZFCIA-XDJHFCHBSA-N
MW466.50 g/mol
LogP4.40
Rot. Bonds8

About 2-[4-[(E)-2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenoxy]-N-(4-ethoxyphenyl)acetamide

2-[4-[(E)-2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenoxy]-N-(4-ethoxyphenyl)acetamide (PubChem CID 135602702) has the molecular formula C27H22N4O4 and a molecular weight of 466.50 g/mol. Its IUPAC name is 2-[4-[(E)-2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenoxy]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(E)-2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenoxy]-N-(4-ethoxyphenyl)acetamide
PubChem CID135602702
Molecular FormulaC27H22N4O4
Molecular Weight466.50 g/mol
Exact Mass466.16
IUPAC Name2-[4-[(E)-2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenoxy]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)COc2ccc(/C=C(\C#N)c3nc4ccccc4c(=O)[nH]3)cc2)cc1
InChIInChI=1S/C27H22N4O4/c1-2-34-21-13-9-20(10-14-21)29-25(32)17-35-22-11-7-18(8-12-22)15-19(16-28)26-30-24-6-4-3-5-23(24)27(33)31-26/h3-15H,2,17H2,1H3,(H,29,32)(H,30,31,33)/b19-15+
InChIKeyBHTJAEUGFZFCIA-XDJHFCHBSA-N
XLogP4.40
TPSA117.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[(E)-2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenoxy]-N-(4-ethoxyphenyl)acetamide with MolForge

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Related Compounds

2-[4-[2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]-2-methoxyphenoxy]-N-(4-ethoxyphenyl)acetamide
CID 135526039
2-[4-[(E)-2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide
CID 135602708
(Z)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 136822103
2-[4-[2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 2983769
(Z)-3-(3-ethoxy-4-methoxyphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 136822089
2-[4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126397816
2-[4-[(E)-2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-phenylacetamide
CID 135782573
(E)-3-(4-tert-butylphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135602634
[4-[(E)-2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 135711628
(Z)-3-(4-bromophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135900912
(E)-3-(4-chlorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135468676
2-(6-ethoxy-4-oxo-3H-quinazolin-2-yl)-3-(3-hydroxyphenyl)prop-2-enenitrile
CID 135520895

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenoxy]-N-(4-ethoxyphenyl)acetamide?
The IUPAC name of 2-[4-[(E)-2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenoxy]-N-(4-ethoxyphenyl)acetamide (CID 135602702) is 2-[4-[(E)-2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenoxy]-N-(4-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-[4-[(E)-2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenoxy]-N-(4-ethoxyphenyl)acetamide?
The canonical SMILES for 2-[4-[(E)-2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenoxy]-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)COc2ccc(/C=C(\C#N)c3nc4ccccc4c(=O)[nH]3)cc2)cc1.
What is the InChIKey of 2-[4-[(E)-2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenoxy]-N-(4-ethoxyphenyl)acetamide?
The InChIKey is BHTJAEUGFZFCIA-XDJHFCHBSA-N. The full InChI is InChI=1S/C27H22N4O4/c1-2-34-21-13-9-20(10-14-21)29-25(32)17-35-22-11-7-18(8-12-22)15-19(16-28)26-30-24-6-4-3-5-23(24)27(33)31-26/h3-15H,2,17H2,1H3,(H,29,32)(H,30,31,33)/b19-15+.
What are the key properties of 2-[4-[(E)-2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenoxy]-N-(4-ethoxyphenyl)acetamide?
2-[4-[(E)-2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenoxy]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 466.50 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenoxy]-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 135602702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).