(E)-2-cyano-3-[3-[(3-cyanophenyl)methoxy]phenyl]-N-(4-ethoxyphenyl)prop-2-enamide

C26H21N3O3 — CID 52643295

IUPAC(E)-2-cyano-3-[3-[(3-cyanophenyl)methoxy]phenyl]-N-(4-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(NC(=O)/C(C#N)=C/c2cccc(OCc3cccc(C#N)c3)c2)cc1
InChIInChI=1S/C26H21N3O3/c1-2-31-24-11-9-23(10-12-24)29-26(30)22(17-28)14-19-5-4-8-25(15-19)32-18-21-7-3-6-20(13-21)16-27/h3-15H,2,18H2,1H3,(H,29,30)/b22-14+
InChIKeyPJVBFRKWZWAXKK-HYARGMPZSA-N
MW423.47 g/mol
LogP5.08
Rot. Bonds8

About (E)-2-cyano-3-[3-[(3-cyanophenyl)methoxy]phenyl]-N-(4-ethoxyphenyl)prop-2-enamide

(E)-2-cyano-3-[3-[(3-cyanophenyl)methoxy]phenyl]-N-(4-ethoxyphenyl)prop-2-enamide (PubChem CID 52643295) has the molecular formula C26H21N3O3 and a molecular weight of 423.47 g/mol. Its IUPAC name is (E)-2-cyano-3-[3-[(3-cyanophenyl)methoxy]phenyl]-N-(4-ethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[3-[(3-cyanophenyl)methoxy]phenyl]-N-(4-ethoxyphenyl)prop-2-enamide
PubChem CID52643295
Molecular FormulaC26H21N3O3
Molecular Weight423.47 g/mol
Exact Mass423.16
IUPAC Name(E)-2-cyano-3-[3-[(3-cyanophenyl)methoxy]phenyl]-N-(4-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(NC(=O)/C(C#N)=C/c2cccc(OCc3cccc(C#N)c3)c2)cc1
InChIInChI=1S/C26H21N3O3/c1-2-31-24-11-9-23(10-12-24)29-26(30)22(17-28)14-19-5-4-8-25(15-19)32-18-21-7-3-6-20(13-21)16-27/h3-15H,2,18H2,1H3,(H,29,30)/b22-14+
InChIKeyPJVBFRKWZWAXKK-HYARGMPZSA-N
XLogP5.08
TPSA95.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.47
LogP ≤ 55.08
H-Bond Donors ≤ 51
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-[3-[(3-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 124646614
(Z)-3-(3-chlorophenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 124647545
(E)-2-cyano-3-[3,5-dichloro-4-[(3-chlorophenyl)methoxy]phenyl]-N-(4-ethoxyphenyl)prop-2-enamide
CID 126048382
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 124651936
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 98535628
4-[[3-[(Z)-2-cyano-3-(4-methoxycarbonylanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 126071456
(Z)-2-cyano-3-(4-ethoxyphenyl)-N-[3-(hydroxymethyl)phenyl]prop-2-enamide
CID 110885024
(E)-2-cyano-N-(4-ethoxyphenyl)-3-thiophen-3-ylprop-2-enamide
CID 40654997
N-(4-chlorophenyl)-2-cyano-3-(4-ethoxyphenyl)prop-2-enamide
CID 3839251
2-cyano-N-(4-ethoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 5025351
2-cyano-3-(4-ethoxyphenyl)-N-(3-methylphenyl)prop-2-enamide
CID 3828675
(Z)-2-cyano-N-(3-ethoxyphenyl)-3-thiophen-3-ylprop-2-enamide
CID 40553008

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[3-[(3-cyanophenyl)methoxy]phenyl]-N-(4-ethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[3-[(3-cyanophenyl)methoxy]phenyl]-N-(4-ethoxyphenyl)prop-2-enamide (CID 52643295) is (E)-2-cyano-3-[3-[(3-cyanophenyl)methoxy]phenyl]-N-(4-ethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[3-[(3-cyanophenyl)methoxy]phenyl]-N-(4-ethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[3-[(3-cyanophenyl)methoxy]phenyl]-N-(4-ethoxyphenyl)prop-2-enamide is CCOc1ccc(NC(=O)/C(C#N)=C/c2cccc(OCc3cccc(C#N)c3)c2)cc1.
What is the InChIKey of (E)-2-cyano-3-[3-[(3-cyanophenyl)methoxy]phenyl]-N-(4-ethoxyphenyl)prop-2-enamide?
The InChIKey is PJVBFRKWZWAXKK-HYARGMPZSA-N. The full InChI is InChI=1S/C26H21N3O3/c1-2-31-24-11-9-23(10-12-24)29-26(30)22(17-28)14-19-5-4-8-25(15-19)32-18-21-7-3-6-20(13-21)16-27/h3-15H,2,18H2,1H3,(H,29,30)/b22-14+.
What are the key properties of (E)-2-cyano-3-[3-[(3-cyanophenyl)methoxy]phenyl]-N-(4-ethoxyphenyl)prop-2-enamide?
(E)-2-cyano-3-[3-[(3-cyanophenyl)methoxy]phenyl]-N-(4-ethoxyphenyl)prop-2-enamide has a molecular weight of 423.47 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[3-[(3-cyanophenyl)methoxy]phenyl]-N-(4-ethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 52643295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).