(E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]-N-(3,5-dimethylphenyl)prop-2-enamide

C28H25N3O3 — CID 6086971

IUPAC(E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]-N-(3,5-dimethylphenyl)prop-2-enamide
SMILESCCOc1cc(/C=C(\C#N)C(=O)Nc2cc(C)cc(C)c2)ccc1OCc1ccccc1C#N
InChIInChI=1S/C28H25N3O3/c1-4-33-27-15-21(9-10-26(27)34-18-23-8-6-5-7-22(23)16-29)14-24(17-30)28(32)31-25-12-19(2)11-20(3)13-25/h5-15H,4,18H2,1-3H3,(H,31,32)/b24-14+
InChIKeyFOABEJNONUDZJJ-ZVHZXABRSA-N
MW451.53 g/mol
LogP5.70
Rot. Bonds8

About (E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]-N-(3,5-dimethylphenyl)prop-2-enamide

(E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]-N-(3,5-dimethylphenyl)prop-2-enamide (PubChem CID 6086971) has the molecular formula C28H25N3O3 and a molecular weight of 451.53 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]-N-(3,5-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]-N-(3,5-dimethylphenyl)prop-2-enamide
PubChem CID6086971
Molecular FormulaC28H25N3O3
Molecular Weight451.53 g/mol
Exact Mass451.19
IUPAC Name(E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]-N-(3,5-dimethylphenyl)prop-2-enamide
SMILESCCOc1cc(/C=C(\C#N)C(=O)Nc2cc(C)cc(C)c2)ccc1OCc1ccccc1C#N
InChIInChI=1S/C28H25N3O3/c1-4-33-27-15-21(9-10-26(27)34-18-23-8-6-5-7-22(23)16-29)14-24(17-30)28(32)31-25-12-19(2)11-20(3)13-25/h5-15H,4,18H2,1-3H3,(H,31,32)/b24-14+
InChIKeyFOABEJNONUDZJJ-ZVHZXABRSA-N
XLogP5.70
TPSA95.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.53
LogP ≤ 55.70
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'}

Analyze (E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]-N-(3,5-dimethylphenyl)prop-2-enamide with MolForge

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Related Compounds

(E)-2-cyano-N-(3,5-dimethylphenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19172831
2-cyano-3-(3,4-diethoxyphenyl)-N-(4-methylphenyl)prop-2-enamide
CID 75895568
2-cyano-N-(2,6-dimethylphenyl)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enamide
CID 3134868
(Z)-2-cyano-3-(3-ethoxy-4-methoxyphenyl)-N-phenylprop-2-enamide
CID 99915300
4-[[4-[2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 5130129
(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 6007822
(E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]phenyl]-N-(3,4-dimethylphenyl)prop-2-enamide
CID 94845942
(E)-2-cyano-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 2360155
(E)-3-[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid
CID 761941
2-[[2-cyano-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid
CID 3944064
(Z)-2-cyano-3-(3,4-diethoxyphenyl)-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
CID 126390939
(Z)-2-cyano-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-N-propan-2-ylprop-2-enamide
CID 17278171

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]-N-(3,5-dimethylphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]-N-(3,5-dimethylphenyl)prop-2-enamide (CID 6086971) is (E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]-N-(3,5-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]-N-(3,5-dimethylphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]-N-(3,5-dimethylphenyl)prop-2-enamide is CCOc1cc(/C=C(\C#N)C(=O)Nc2cc(C)cc(C)c2)ccc1OCc1ccccc1C#N.
What is the InChIKey of (E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]-N-(3,5-dimethylphenyl)prop-2-enamide?
The InChIKey is FOABEJNONUDZJJ-ZVHZXABRSA-N. The full InChI is InChI=1S/C28H25N3O3/c1-4-33-27-15-21(9-10-26(27)34-18-23-8-6-5-7-22(23)16-29)14-24(17-30)28(32)31-25-12-19(2)11-20(3)13-25/h5-15H,4,18H2,1-3H3,(H,31,32)/b24-14+.
What are the key properties of (E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]-N-(3,5-dimethylphenyl)prop-2-enamide?
(E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]-N-(3,5-dimethylphenyl)prop-2-enamide has a molecular weight of 451.53 g/mol, XLogP of 5.70, 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-[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]-N-(3,5-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 6086971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).