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

C28H21N3O3 — CID 108849606

IUPAC(Z)-2-cyano-3-(4-phenoxyanilino)-N-(4-phenoxyphenyl)prop-2-enamide
SMILESN#C/C(=C/Nc1ccc(Oc2ccccc2)cc1)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C28H21N3O3/c29-19-21(20-30-22-11-15-26(16-12-22)33-24-7-3-1-4-8-24)28(32)31-23-13-17-27(18-14-23)34-25-9-5-2-6-10-25/h1-18,20,30H,(H,31,32)/b21-20-
InChIKeyIOTXVDMOUIHRAY-MRCUWXFGSA-N
MW447.49 g/mol
LogP6.73
Rot. Bonds8

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

(Z)-2-cyano-3-(4-phenoxyanilino)-N-(4-phenoxyphenyl)prop-2-enamide (PubChem CID 108849606) has the molecular formula C28H21N3O3 and a molecular weight of 447.49 g/mol. Its IUPAC name is (Z)-2-cyano-3-(4-phenoxyanilino)-N-(4-phenoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(4-phenoxyanilino)-N-(4-phenoxyphenyl)prop-2-enamide
PubChem CID108849606
Molecular FormulaC28H21N3O3
Molecular Weight447.49 g/mol
Exact Mass447.16
IUPAC Name(Z)-2-cyano-3-(4-phenoxyanilino)-N-(4-phenoxyphenyl)prop-2-enamide
SMILESN#C/C(=C/Nc1ccc(Oc2ccccc2)cc1)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C28H21N3O3/c29-19-21(20-30-22-11-15-26(16-12-22)33-24-7-3-1-4-8-24)28(32)31-23-13-17-27(18-14-23)34-25-9-5-2-6-10-25/h1-18,20,30H,(H,31,32)/b21-20-
InChIKeyIOTXVDMOUIHRAY-MRCUWXFGSA-N
XLogP6.73
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.49
LogP ≤ 56.73
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)-2-cyano-N-(4-hydroxyphenyl)-3-(4-phenoxyanilino)prop-2-enamide
CID 108827325
(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-(2-fluoroanilino)-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849665
(Z)-2-cyano-3-(2,6-dimethylanilino)-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849808
(Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849513
(Z)-3-(3-acetylanilino)-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849625
(Z)-2-cyano-N-(4-phenoxyphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108849610
(Z)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849707
(Z)-3-anilino-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 108851908
(Z)-2-cyano-3-(4-phenoxyanilino)-N-propylprop-2-enamide
CID 108820241
(Z)-2-cyano-3-(2-ethoxyanilino)-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849772

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(4-phenoxyanilino)-N-(4-phenoxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(4-phenoxyanilino)-N-(4-phenoxyphenyl)prop-2-enamide (CID 108849606) is (Z)-2-cyano-3-(4-phenoxyanilino)-N-(4-phenoxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(4-phenoxyanilino)-N-(4-phenoxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(4-phenoxyanilino)-N-(4-phenoxyphenyl)prop-2-enamide is N#C/C(=C/Nc1ccc(Oc2ccccc2)cc1)C(=O)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of (Z)-2-cyano-3-(4-phenoxyanilino)-N-(4-phenoxyphenyl)prop-2-enamide?
The InChIKey is IOTXVDMOUIHRAY-MRCUWXFGSA-N. The full InChI is InChI=1S/C28H21N3O3/c29-19-21(20-30-22-11-15-26(16-12-22)33-24-7-3-1-4-8-24)28(32)31-23-13-17-27(18-14-23)34-25-9-5-2-6-10-25/h1-18,20,30H,(H,31,32)/b21-20-.
What are the key properties of (Z)-2-cyano-3-(4-phenoxyanilino)-N-(4-phenoxyphenyl)prop-2-enamide?
(Z)-2-cyano-3-(4-phenoxyanilino)-N-(4-phenoxyphenyl)prop-2-enamide has a molecular weight of 447.49 g/mol, XLogP of 6.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(4-phenoxyanilino)-N-(4-phenoxyphenyl)prop-2-enamide is sourced from PubChem (CID 108849606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).