(Z)-3-(3-acetylanilino)-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide

C24H19N3O3 — CID 108849625

IUPAC(Z)-3-(3-acetylanilino)-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide
SMILESCC(=O)c1cccc(N/C=C(/C#N)C(=O)Nc2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C24H19N3O3/c1-17(28)18-6-5-7-21(14-18)26-16-19(15-25)24(29)27-20-10-12-23(13-11-20)30-22-8-3-2-4-9-22/h2-14,16,26H,1H3,(H,27,29)/b19-16-
InChIKeyGDHSSHZYHVZFNF-MNDPQUGUSA-N
MW397.43 g/mol
LogP5.14
Rot. Bonds7

About (Z)-3-(3-acetylanilino)-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide

(Z)-3-(3-acetylanilino)-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide (PubChem CID 108849625) has the molecular formula C24H19N3O3 and a molecular weight of 397.43 g/mol. Its IUPAC name is (Z)-3-(3-acetylanilino)-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(3-acetylanilino)-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide
PubChem CID108849625
Molecular FormulaC24H19N3O3
Molecular Weight397.43 g/mol
Exact Mass397.14
IUPAC Name(Z)-3-(3-acetylanilino)-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide
SMILESCC(=O)c1cccc(N/C=C(/C#N)C(=O)Nc2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C24H19N3O3/c1-17(28)18-6-5-7-21(14-18)26-16-19(15-25)24(29)27-20-10-12-23(13-11-20)30-22-8-3-2-4-9-22/h2-14,16,26H,1H3,(H,27,29)/b19-16-
InChIKeyGDHSSHZYHVZFNF-MNDPQUGUSA-N
XLogP5.14
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.43
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-3-(4-acetylanilino)-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849624
(Z)-2-cyano-3-(3-fluoroanilino)-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849791
(Z)-2-cyano-3-(4-phenoxyanilino)-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849606
(Z)-3-(3-acetylanilino)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 108827344
(Z)-3-(4-acetamidoanilino)-N-(3-acetylphenyl)-2-cyanoprop-2-enamide
CID 108856600
(Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849513
3-[[(Z)-3-(4-acetamidoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
CID 108818291
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-(4-phenoxyanilino)prop-2-enamide
CID 108827325
(Z)-3-(3-acetylanilino)-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide
CID 108821752
(Z)-2-cyano-3-(2,6-dimethylanilino)-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849808
(Z)-N-(3-acetylphenyl)-2-cyano-3-(4-cyanoanilino)prop-2-enamide
CID 108856731
4-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide
CID 108856838

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-acetylanilino)-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(3-acetylanilino)-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide (CID 108849625) is (Z)-3-(3-acetylanilino)-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(3-acetylanilino)-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(3-acetylanilino)-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide is CC(=O)c1cccc(N/C=C(/C#N)C(=O)Nc2ccc(Oc3ccccc3)cc2)c1.
What is the InChIKey of (Z)-3-(3-acetylanilino)-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide?
The InChIKey is GDHSSHZYHVZFNF-MNDPQUGUSA-N. The full InChI is InChI=1S/C24H19N3O3/c1-17(28)18-6-5-7-21(14-18)26-16-19(15-25)24(29)27-20-10-12-23(13-11-20)30-22-8-3-2-4-9-22/h2-14,16,26H,1H3,(H,27,29)/b19-16-.
What are the key properties of (Z)-3-(3-acetylanilino)-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide?
(Z)-3-(3-acetylanilino)-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide has a molecular weight of 397.43 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-acetylanilino)-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide is sourced from PubChem (CID 108849625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).