2-cyano-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(2,4,6-trimethylphenyl)prop-2-enamide

C27H25FN2O3 — CID 3589119

IUPAC2-cyano-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(2,4,6-trimethylphenyl)prop-2-enamide
SMILESCOc1cc(C=C(C#N)C(=O)Nc2c(C)cc(C)cc2C)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C27H25FN2O3/c1-17-11-18(2)26(19(3)12-17)30-27(31)22(15-29)13-21-7-10-24(25(14-21)32-4)33-16-20-5-8-23(28)9-6-20/h5-14H,16H2,1-4H3,(H,30,31)
InChIKeyBHAFUQGUYPDGDJ-UHFFFAOYSA-N
MW444.51 g/mol
LogP5.88
Rot. Bonds7

About 2-cyano-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(2,4,6-trimethylphenyl)prop-2-enamide

2-cyano-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(2,4,6-trimethylphenyl)prop-2-enamide (PubChem CID 3589119) has the molecular formula C27H25FN2O3 and a molecular weight of 444.51 g/mol. Its IUPAC name is 2-cyano-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(2,4,6-trimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(2,4,6-trimethylphenyl)prop-2-enamide
PubChem CID3589119
Molecular FormulaC27H25FN2O3
Molecular Weight444.51 g/mol
Exact Mass444.18
IUPAC Name2-cyano-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(2,4,6-trimethylphenyl)prop-2-enamide
SMILESCOc1cc(C=C(C#N)C(=O)Nc2c(C)cc(C)cc2C)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C27H25FN2O3/c1-17-11-18(2)26(19(3)12-17)30-27(31)22(15-29)13-21-7-10-24(25(14-21)32-4)33-16-20-5-8-23(28)9-6-20/h5-14H,16H2,1-4H3,(H,30,31)
InChIKeyBHAFUQGUYPDGDJ-UHFFFAOYSA-N
XLogP5.88
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.51
LogP ≤ 55.88
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-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 17279952
(Z)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 92898706
(E)-N-(2-chloro-4,6-dimethylphenyl)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19174205
(E)-2-cyano-N-(2,6-dimethylphenyl)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enamide
CID 29154557
(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enamide
CID 99881815
(Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 2716628
(E)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]phenyl]-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 17280394
2-cyano-N-(2,5-dimethylphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1494362
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-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(4-methylphenyl)prop-2-enamide
CID 4517064
methyl 4-[[4-[(E)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]phenoxy]methyl]benzoate
CID 17279964
(E)-2-cyano-3-[3-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]prop-2-enamide
CID 29220744

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(2,4,6-trimethylphenyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(2,4,6-trimethylphenyl)prop-2-enamide (CID 3589119) is 2-cyano-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(2,4,6-trimethylphenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(2,4,6-trimethylphenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(2,4,6-trimethylphenyl)prop-2-enamide is COc1cc(C=C(C#N)C(=O)Nc2c(C)cc(C)cc2C)ccc1OCc1ccc(F)cc1.
What is the InChIKey of 2-cyano-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(2,4,6-trimethylphenyl)prop-2-enamide?
The InChIKey is BHAFUQGUYPDGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O3/c1-17-11-18(2)26(19(3)12-17)30-27(31)22(15-29)13-21-7-10-24(25(14-21)32-4)33-16-20-5-8-23(28)9-6-20/h5-14H,16H2,1-4H3,(H,30,31).
What are the key properties of 2-cyano-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(2,4,6-trimethylphenyl)prop-2-enamide?
2-cyano-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(2,4,6-trimethylphenyl)prop-2-enamide has a molecular weight of 444.51 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(2,4,6-trimethylphenyl)prop-2-enamide is sourced from PubChem (CID 3589119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).