(Z)-3-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide

C26H22ClFN2O3 — CID 126235041

IUPAC(Z)-3-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
SMILESCOc1cc(/C=C(/C#N)C(=O)N[C@@H](C)c2ccccc2)cc(Cl)c1OCc1ccccc1F
InChIInChI=1S/C26H22ClFN2O3/c1-17(19-8-4-3-5-9-19)30-26(31)21(15-29)12-18-13-22(27)25(24(14-18)32-2)33-16-20-10-6-7-11-23(20)28/h3-14,17H,16H2,1-2H3,(H,30,31)/b21-12-/t17-/m0/s1
InChIKeyFYMVZRHGXXNPIK-WCEBZYJUSA-N
MW464.92 g/mol
LogP5.85
Rot. Bonds8

About (Z)-3-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide

(Z)-3-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide (PubChem CID 126235041) has the molecular formula C26H22ClFN2O3 and a molecular weight of 464.92 g/mol. Its IUPAC name is (Z)-3-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
PubChem CID126235041
Molecular FormulaC26H22ClFN2O3
Molecular Weight464.92 g/mol
Exact Mass464.13
IUPAC Name(Z)-3-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
SMILESCOc1cc(/C=C(/C#N)C(=O)N[C@@H](C)c2ccccc2)cc(Cl)c1OCc1ccccc1F
InChIInChI=1S/C26H22ClFN2O3/c1-17(19-8-4-3-5-9-19)30-26(31)21(15-29)12-18-13-22(27)25(24(14-18)32-2)33-16-20-10-6-7-11-23(20)28/h3-14,17H,16H2,1-2H3,(H,30,31)/b21-12-/t17-/m0/s1
InChIKeyFYMVZRHGXXNPIK-WCEBZYJUSA-N
XLogP5.85
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.92
LogP ≤ 55.85
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

(Z)-2-cyano-3-(4-ethoxy-3,5-dimethoxyphenyl)-N-(1-phenylethyl)prop-2-enamide
CID 60620378
(Z)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126234492
(Z)-3-[3-bromo-5-chloro-4-[(2-cyanophenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126245367
(Z)-2-cyano-3-[2-[(2-fluorophenyl)methoxy]phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126239185
methyl (E)-2-cyano-3-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate
CID 90642991
(Z)-2-cyano-3-(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126234395
4-[[2-chloro-4-[(Z)-2-cyano-3-oxo-3-[[(1S)-1-phenylethyl]amino]prop-1-enyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 126251988
(Z)-3-(3-bromo-5-chloro-4-methoxyphenyl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126242609
(Z)-2-cyano-3-[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126256433
(Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 99881486
(Z)-3-[2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 29039274
(Z)-3-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170917664

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide?
The IUPAC name of (Z)-3-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide (CID 126235041) is (Z)-3-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide?
The canonical SMILES for (Z)-3-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide is COc1cc(/C=C(/C#N)C(=O)N[C@@H](C)c2ccccc2)cc(Cl)c1OCc1ccccc1F.
What is the InChIKey of (Z)-3-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide?
The InChIKey is FYMVZRHGXXNPIK-WCEBZYJUSA-N. The full InChI is InChI=1S/C26H22ClFN2O3/c1-17(19-8-4-3-5-9-19)30-26(31)21(15-29)12-18-13-22(27)25(24(14-18)32-2)33-16-20-10-6-7-11-23(20)28/h3-14,17H,16H2,1-2H3,(H,30,31)/b21-12-/t17-/m0/s1.
What are the key properties of (Z)-3-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide?
(Z)-3-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide has a molecular weight of 464.92 g/mol, XLogP of 5.85, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 126235041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).