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

C26H21N3O2 — CID 94845942

IUPAC(E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]phenyl]-N-(3,4-dimethylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C/c2ccc(OCc3ccccc3C#N)cc2)cc1C
InChIInChI=1S/C26H21N3O2/c1-18-7-10-24(13-19(18)2)29-26(30)23(16-28)14-20-8-11-25(12-9-20)31-17-22-6-4-3-5-21(22)15-27/h3-14H,17H2,1-2H3,(H,29,30)/b23-14+
InChIKeyNVRHYNMSZLZHMI-OEAKJJBVSA-N
MW407.47 g/mol
LogP5.30
Rot. Bonds6

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

(E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]phenyl]-N-(3,4-dimethylphenyl)prop-2-enamide (PubChem CID 94845942) has the molecular formula C26H21N3O2 and a molecular weight of 407.47 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]phenyl]-N-(3,4-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]phenyl]-N-(3,4-dimethylphenyl)prop-2-enamide
PubChem CID94845942
Molecular FormulaC26H21N3O2
Molecular Weight407.47 g/mol
Exact Mass407.16
IUPAC Name(E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]phenyl]-N-(3,4-dimethylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C/c2ccc(OCc3ccccc3C#N)cc2)cc1C
InChIInChI=1S/C26H21N3O2/c1-18-7-10-24(13-19(18)2)29-26(30)23(16-28)14-20-8-11-25(12-9-20)31-17-22-6-4-3-5-21(22)15-27/h3-14H,17H2,1-2H3,(H,29,30)/b23-14+
InChIKeyNVRHYNMSZLZHMI-OEAKJJBVSA-N
XLogP5.30
TPSA85.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.47
LogP ≤ 55.30
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

(E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 21230420
(Z)-2-cyano-N-(4-methoxyphenyl)-3-[4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 2360160
(E)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide
CID 126264380
2-[[4-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenoxy]methyl]benzonitrile
CID 21381952
3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 4197205
[4-[2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 4637257
(E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]-N-(3,5-dimethylphenyl)prop-2-enamide
CID 6086971
(E)-2-cyano-N-(2,6-dimethylphenyl)-3-[4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enamide
CID 24542406
(E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-phenylmethoxyphenyl)prop-2-enamide
CID 6033826
(E)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]phenyl]-N-(2-methylphenyl)prop-2-enamide
CID 6170562
4-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 2435484
(Z)-2-cyano-N-(3,4-dimethylphenyl)-3-(3-phenoxyphenyl)prop-2-enamide
CID 94841572

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]phenyl]-N-(3,4-dimethylphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]phenyl]-N-(3,4-dimethylphenyl)prop-2-enamide (CID 94845942) is (E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]phenyl]-N-(3,4-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]phenyl]-N-(3,4-dimethylphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]phenyl]-N-(3,4-dimethylphenyl)prop-2-enamide is Cc1ccc(NC(=O)/C(C#N)=C/c2ccc(OCc3ccccc3C#N)cc2)cc1C.
What is the InChIKey of (E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]phenyl]-N-(3,4-dimethylphenyl)prop-2-enamide?
The InChIKey is NVRHYNMSZLZHMI-OEAKJJBVSA-N. The full InChI is InChI=1S/C26H21N3O2/c1-18-7-10-24(13-19(18)2)29-26(30)23(16-28)14-20-8-11-25(12-9-20)31-17-22-6-4-3-5-21(22)15-27/h3-14H,17H2,1-2H3,(H,29,30)/b23-14+.
What are the key properties of (E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]phenyl]-N-(3,4-dimethylphenyl)prop-2-enamide?
(E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]phenyl]-N-(3,4-dimethylphenyl)prop-2-enamide has a molecular weight of 407.47 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]phenyl]-N-(3,4-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 94845942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).