(E)-2-cyano-N-(2,6-dimethylphenyl)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enamide

C27H23F3N2O3 — CID 29154557

IUPAC(E)-2-cyano-N-(2,6-dimethylphenyl)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)Nc2c(C)cccc2C)ccc1OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H23F3N2O3/c1-17-6-4-7-18(2)25(17)32-26(33)21(15-31)12-19-10-11-23(24(14-19)34-3)35-16-20-8-5-9-22(13-20)27(28,29)30/h4-14H,16H2,1-3H3,(H,32,33)/b21-12+
InChIKeyLXYGVDSCRQVISR-CIAFOILYSA-N
MW480.49 g/mol
LogP6.46
Rot. Bonds7

About (E)-2-cyano-N-(2,6-dimethylphenyl)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enamide

(E)-2-cyano-N-(2,6-dimethylphenyl)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enamide (PubChem CID 29154557) has the molecular formula C27H23F3N2O3 and a molecular weight of 480.49 g/mol. Its IUPAC name is (E)-2-cyano-N-(2,6-dimethylphenyl)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(2,6-dimethylphenyl)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enamide
PubChem CID29154557
Molecular FormulaC27H23F3N2O3
Molecular Weight480.49 g/mol
Exact Mass480.17
IUPAC Name(E)-2-cyano-N-(2,6-dimethylphenyl)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)Nc2c(C)cccc2C)ccc1OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H23F3N2O3/c1-17-6-4-7-18(2)25(17)32-26(33)21(15-31)12-19-10-11-23(24(14-19)34-3)35-16-20-8-5-9-22(13-20)27(28,29)30/h4-14H,16H2,1-3H3,(H,32,33)/b21-12+
InChIKeyLXYGVDSCRQVISR-CIAFOILYSA-N
XLogP6.46
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.49
LogP ≤ 56.46
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'}

Analyze (E)-2-cyano-N-(2,6-dimethylphenyl)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enamide with MolForge

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Related Compounds

(E)-2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 17279952
methyl (Z)-2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoate
CID 17388997
(E)-2-cyano-3-[4-methoxy-3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-propan-2-ylprop-2-enamide
CID 29037178
(E)-2-benzoyl-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile
CID 6174511
4-[[4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 6292391
2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enethioamide
CID 3250792
prop-2-enyl (E)-2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoate
CID 43012175
(E)-2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-(2-methylcyclohexyl)prop-2-enamide
CID 6144697
methyl 5-[[4-[(E)-2-cyano-3-(2,6-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate
CID 31329927
2-cyano-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 3589119
(E)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-(2,6-dimethylphenyl)prop-2-enamide
CID 2372395
(E)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 2130619

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(2,6-dimethylphenyl)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(2,6-dimethylphenyl)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enamide (CID 29154557) is (E)-2-cyano-N-(2,6-dimethylphenyl)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(2,6-dimethylphenyl)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(2,6-dimethylphenyl)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enamide is COc1cc(/C=C(\C#N)C(=O)Nc2c(C)cccc2C)ccc1OCc1cccc(C(F)(F)F)c1.
What is the InChIKey of (E)-2-cyano-N-(2,6-dimethylphenyl)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enamide?
The InChIKey is LXYGVDSCRQVISR-CIAFOILYSA-N. The full InChI is InChI=1S/C27H23F3N2O3/c1-17-6-4-7-18(2)25(17)32-26(33)21(15-31)12-19-10-11-23(24(14-19)34-3)35-16-20-8-5-9-22(13-20)27(28,29)30/h4-14H,16H2,1-3H3,(H,32,33)/b21-12+.
What are the key properties of (E)-2-cyano-N-(2,6-dimethylphenyl)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enamide?
(E)-2-cyano-N-(2,6-dimethylphenyl)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enamide has a molecular weight of 480.49 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(2,6-dimethylphenyl)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 29154557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).