2-cyano-N-[4-(3-ethoxyphenyl)phenyl]-3-oxobutanamide

C19H18N2O3 — CID 91896065

IUPAC2-cyano-N-[4-(3-ethoxyphenyl)phenyl]-3-oxobutanamide
SMILESCCOc1cccc(-c2ccc(NC(=O)C(C#N)C(C)=O)cc2)c1
InChIInChI=1S/C19H18N2O3/c1-3-24-17-6-4-5-15(11-17)14-7-9-16(10-8-14)21-19(23)18(12-20)13(2)22/h4-11,18H,3H2,1-2H3,(H,21,23)
InChIKeyCWXKQNSOIPGSDI-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.42
Rot. Bonds6

About 2-cyano-N-[4-(3-ethoxyphenyl)phenyl]-3-oxobutanamide

2-cyano-N-[4-(3-ethoxyphenyl)phenyl]-3-oxobutanamide (PubChem CID 91896065) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is 2-cyano-N-[4-(3-ethoxyphenyl)phenyl]-3-oxobutanamide.

Molecular Properties

Compound Name2-cyano-N-[4-(3-ethoxyphenyl)phenyl]-3-oxobutanamide
PubChem CID91896065
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name2-cyano-N-[4-(3-ethoxyphenyl)phenyl]-3-oxobutanamide
SMILESCCOc1cccc(-c2ccc(NC(=O)C(C#N)C(C)=O)cc2)c1
InChIInChI=1S/C19H18N2O3/c1-3-24-17-6-4-5-15(11-17)14-7-9-16(10-8-14)21-19(23)18(12-20)13(2)22/h4-11,18H,3H2,1-2H3,(H,21,23)
InChIKeyCWXKQNSOIPGSDI-UHFFFAOYSA-N
XLogP3.42
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[4-(3-ethoxyphenyl)phenyl]-3-oxobutanamide?
The IUPAC name of 2-cyano-N-[4-(3-ethoxyphenyl)phenyl]-3-oxobutanamide (CID 91896065) is 2-cyano-N-[4-(3-ethoxyphenyl)phenyl]-3-oxobutanamide.
What is the SMILES notation for 2-cyano-N-[4-(3-ethoxyphenyl)phenyl]-3-oxobutanamide?
The canonical SMILES for 2-cyano-N-[4-(3-ethoxyphenyl)phenyl]-3-oxobutanamide is CCOc1cccc(-c2ccc(NC(=O)C(C#N)C(C)=O)cc2)c1.
What is the InChIKey of 2-cyano-N-[4-(3-ethoxyphenyl)phenyl]-3-oxobutanamide?
The InChIKey is CWXKQNSOIPGSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-3-24-17-6-4-5-15(11-17)14-7-9-16(10-8-14)21-19(23)18(12-20)13(2)22/h4-11,18H,3H2,1-2H3,(H,21,23).
What are the key properties of 2-cyano-N-[4-(3-ethoxyphenyl)phenyl]-3-oxobutanamide?
2-cyano-N-[4-(3-ethoxyphenyl)phenyl]-3-oxobutanamide has a molecular weight of 322.36 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[4-(3-ethoxyphenyl)phenyl]-3-oxobutanamide is sourced from PubChem (CID 91896065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).