(Z)-N-(3-acetylphenyl)-2-cyano-3-[3-[(E)-3-phenylprop-2-enoxy]phenyl]prop-2-enamide

C27H22N2O3 — CID 17277145

IUPAC(Z)-N-(3-acetylphenyl)-2-cyano-3-[3-[(E)-3-phenylprop-2-enoxy]phenyl]prop-2-enamide
SMILESCC(=O)c1cccc(NC(=O)/C(C#N)=C\c2cccc(OC/C=C/c3ccccc3)c2)c1
InChIInChI=1S/C27H22N2O3/c1-20(30)23-12-6-13-25(18-23)29-27(31)24(19-28)16-22-10-5-14-26(17-22)32-15-7-11-21-8-3-2-4-9-21/h2-14,16-18H,15H2,1H3,(H,29,31)/b11-7+,24-16-
InChIKeyBZZYOIMDQZBZRV-NRXDDIFHSA-N
MW422.48 g/mol
LogP5.53
Rot. Bonds8

About (Z)-N-(3-acetylphenyl)-2-cyano-3-[3-[(E)-3-phenylprop-2-enoxy]phenyl]prop-2-enamide

(Z)-N-(3-acetylphenyl)-2-cyano-3-[3-[(E)-3-phenylprop-2-enoxy]phenyl]prop-2-enamide (PubChem CID 17277145) has the molecular formula C27H22N2O3 and a molecular weight of 422.48 g/mol. Its IUPAC name is (Z)-N-(3-acetylphenyl)-2-cyano-3-[3-[(E)-3-phenylprop-2-enoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3-acetylphenyl)-2-cyano-3-[3-[(E)-3-phenylprop-2-enoxy]phenyl]prop-2-enamide
PubChem CID17277145
Molecular FormulaC27H22N2O3
Molecular Weight422.48 g/mol
Exact Mass422.16
IUPAC Name(Z)-N-(3-acetylphenyl)-2-cyano-3-[3-[(E)-3-phenylprop-2-enoxy]phenyl]prop-2-enamide
SMILESCC(=O)c1cccc(NC(=O)/C(C#N)=C\c2cccc(OC/C=C/c3ccccc3)c2)c1
InChIInChI=1S/C27H22N2O3/c1-20(30)23-12-6-13-25(18-23)29-27(31)24(19-28)16-22-10-5-14-26(17-22)32-15-7-11-21-8-3-2-4-9-21/h2-14,16-18H,15H2,1H3,(H,29,31)/b11-7+,24-16-
InChIKeyBZZYOIMDQZBZRV-NRXDDIFHSA-N
XLogP5.53
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.48
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-3-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide
CID 126013930
(Z)-3-(3-acetylanilino)-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849625
(Z)-2-cyano-N-(3,4-dimethylphenyl)-3-(3-phenoxyphenyl)prop-2-enamide
CID 94841572
4-[2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoic acid
CID 877034
(E)-N-(3-acetylphenyl)-2-cyano-3-(2-methoxyphenyl)prop-2-enamide
CID 19175698
methyl 4-[[(Z)-2-cyano-3-[3-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate
CID 126277453
(E)-2-cyano-N-(3-iodophenyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 35559873
4-[[(Z)-2-cyano-3-(3-phenoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 1280016
(E)-3-(3-bromophenyl)-2-cyano-N-phenylprop-2-enamide
CID 27114866
(E)-3-[3-(2-anilino-2-oxoethoxy)phenyl]-N-benzyl-2-cyanoprop-2-enamide
CID 126273579
(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 124549283
N-(3-bromophenyl)-2-cyano-3-(3-hydroxyphenyl)prop-2-enamide
CID 2883454

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-acetylphenyl)-2-cyano-3-[3-[(E)-3-phenylprop-2-enoxy]phenyl]prop-2-enamide?
The IUPAC name of (Z)-N-(3-acetylphenyl)-2-cyano-3-[3-[(E)-3-phenylprop-2-enoxy]phenyl]prop-2-enamide (CID 17277145) is (Z)-N-(3-acetylphenyl)-2-cyano-3-[3-[(E)-3-phenylprop-2-enoxy]phenyl]prop-2-enamide.
What is the SMILES notation for (Z)-N-(3-acetylphenyl)-2-cyano-3-[3-[(E)-3-phenylprop-2-enoxy]phenyl]prop-2-enamide?
The canonical SMILES for (Z)-N-(3-acetylphenyl)-2-cyano-3-[3-[(E)-3-phenylprop-2-enoxy]phenyl]prop-2-enamide is CC(=O)c1cccc(NC(=O)/C(C#N)=C\c2cccc(OC/C=C/c3ccccc3)c2)c1.
What is the InChIKey of (Z)-N-(3-acetylphenyl)-2-cyano-3-[3-[(E)-3-phenylprop-2-enoxy]phenyl]prop-2-enamide?
The InChIKey is BZZYOIMDQZBZRV-NRXDDIFHSA-N. The full InChI is InChI=1S/C27H22N2O3/c1-20(30)23-12-6-13-25(18-23)29-27(31)24(19-28)16-22-10-5-14-26(17-22)32-15-7-11-21-8-3-2-4-9-21/h2-14,16-18H,15H2,1H3,(H,29,31)/b11-7+,24-16-.
What are the key properties of (Z)-N-(3-acetylphenyl)-2-cyano-3-[3-[(E)-3-phenylprop-2-enoxy]phenyl]prop-2-enamide?
(Z)-N-(3-acetylphenyl)-2-cyano-3-[3-[(E)-3-phenylprop-2-enoxy]phenyl]prop-2-enamide has a molecular weight of 422.48 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-acetylphenyl)-2-cyano-3-[3-[(E)-3-phenylprop-2-enoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 17277145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).