(E)-3-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide

C25H20ClFN2O2 — CID 17269621

IUPAC(E)-3-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C/c2cc(Cl)ccc2OCc2ccc(F)cc2)cc1C
InChIInChI=1S/C25H20ClFN2O2/c1-16-3-9-23(11-17(16)2)29-25(30)20(14-28)12-19-13-21(26)6-10-24(19)31-15-18-4-7-22(27)8-5-18/h3-13H,15H2,1-2H3,(H,29,30)/b20-12+
InChIKeyHKYSXEAEQMAGIL-UDWIEESQSA-N
MW434.90 g/mol
LogP6.22
Rot. Bonds6

About (E)-3-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide

(E)-3-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide (PubChem CID 17269621) has the molecular formula C25H20ClFN2O2 and a molecular weight of 434.90 g/mol. Its IUPAC name is (E)-3-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
PubChem CID17269621
Molecular FormulaC25H20ClFN2O2
Molecular Weight434.90 g/mol
Exact Mass434.12
IUPAC Name(E)-3-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C/c2cc(Cl)ccc2OCc2ccc(F)cc2)cc1C
InChIInChI=1S/C25H20ClFN2O2/c1-16-3-9-23(11-17(16)2)29-25(30)20(14-28)12-19-13-21(26)6-10-24(19)31-15-18-4-7-22(27)8-5-18/h3-13H,15H2,1-2H3,(H,29,30)/b20-12+
InChIKeyHKYSXEAEQMAGIL-UDWIEESQSA-N
XLogP6.22
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.90
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-3-[5-chloro-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 126256079
(E)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 17263324
(E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 124540867
methyl 4-[[(Z)-3-[5-chloro-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 126262485
4-[[4-chloro-2-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 6250982
(Z)-3-[5-chloro-2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 124548313
(E)-3-[5-chloro-2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 126273717
(E)-3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 124646631
(E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 124540871
(E)-3-[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]-2-cyano-N-pyridin-3-ylprop-2-enamide
CID 126150937
(Z)-3-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 17276284
(Z)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 92898706

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide (CID 17269621) is (E)-3-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide is Cc1ccc(NC(=O)/C(C#N)=C/c2cc(Cl)ccc2OCc2ccc(F)cc2)cc1C.
What is the InChIKey of (E)-3-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide?
The InChIKey is HKYSXEAEQMAGIL-UDWIEESQSA-N. The full InChI is InChI=1S/C25H20ClFN2O2/c1-16-3-9-23(11-17(16)2)29-25(30)20(14-28)12-19-13-21(26)6-10-24(19)31-15-18-4-7-22(27)8-5-18/h3-13H,15H2,1-2H3,(H,29,30)/b20-12+.
What are the key properties of (E)-3-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide?
(E)-3-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide has a molecular weight of 434.90 g/mol, XLogP of 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 17269621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).