(Z)-2-cyano-N-[4-(3-ethoxyphenyl)phenyl]-3-hydroxybut-2-enamide

C19H18N2O3 — CID 54727985

IUPAC(Z)-2-cyano-N-[4-(3-ethoxyphenyl)phenyl]-3-hydroxybut-2-enamide
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/h4-11,22H,3H2,1-2H3,(H,21,23)/b18-13-
InChIKeyRPILZQUCBKIPAZ-AQTBWJFISA-N
MW322.36 g/mol
LogP4.05
Rot. Bonds5

About (Z)-2-cyano-N-[4-(3-ethoxyphenyl)phenyl]-3-hydroxybut-2-enamide

(Z)-2-cyano-N-[4-(3-ethoxyphenyl)phenyl]-3-hydroxybut-2-enamide (PubChem CID 54727985) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is (Z)-2-cyano-N-[4-(3-ethoxyphenyl)phenyl]-3-hydroxybut-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-[4-(3-ethoxyphenyl)phenyl]-3-hydroxybut-2-enamide
PubChem CID54727985
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name(Z)-2-cyano-N-[4-(3-ethoxyphenyl)phenyl]-3-hydroxybut-2-enamide
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/h4-11,22H,3H2,1-2H3,(H,21,23)/b18-13-
InChIKeyRPILZQUCBKIPAZ-AQTBWJFISA-N
XLogP4.05
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-[4-(3-ethoxyphenyl)phenyl]-3-hydroxybut-2-enamide?
The IUPAC name of (Z)-2-cyano-N-[4-(3-ethoxyphenyl)phenyl]-3-hydroxybut-2-enamide (CID 54727985) is (Z)-2-cyano-N-[4-(3-ethoxyphenyl)phenyl]-3-hydroxybut-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-[4-(3-ethoxyphenyl)phenyl]-3-hydroxybut-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-[4-(3-ethoxyphenyl)phenyl]-3-hydroxybut-2-enamide is CCOc1cccc(-c2ccc(NC(=O)/C(C#N)=C(/C)O)cc2)c1.
What is the InChIKey of (Z)-2-cyano-N-[4-(3-ethoxyphenyl)phenyl]-3-hydroxybut-2-enamide?
The InChIKey is RPILZQUCBKIPAZ-AQTBWJFISA-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/h4-11,22H,3H2,1-2H3,(H,21,23)/b18-13-.
What are the key properties of (Z)-2-cyano-N-[4-(3-ethoxyphenyl)phenyl]-3-hydroxybut-2-enamide?
(Z)-2-cyano-N-[4-(3-ethoxyphenyl)phenyl]-3-hydroxybut-2-enamide has a molecular weight of 322.36 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-[4-(3-ethoxyphenyl)phenyl]-3-hydroxybut-2-enamide is sourced from PubChem (CID 54727985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).