(Z)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

C25H17F4IN2O3 — CID 2350445

IUPAC(Z)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCOc1cc(/C=C(/C#N)C(=O)Nc2cccc(C(F)(F)F)c2)cc(I)c1OCc1ccc(F)cc1
InChIInChI=1S/C25H17F4IN2O3/c1-34-22-11-16(10-21(30)23(22)35-14-15-5-7-19(26)8-6-15)9-17(13-31)24(33)32-20-4-2-3-18(12-20)25(27,28)29/h2-12H,14H2,1H3,(H,32,33)/b17-9-
InChIKeyWZUVNFFIUYZPKZ-MFOYZWKCSA-N
MW596.32 g/mol
LogP6.58
Rot. Bonds7

About (Z)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

(Z)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 2350445) has the molecular formula C25H17F4IN2O3 and a molecular weight of 596.32 g/mol. Its IUPAC name is (Z)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID2350445
Molecular FormulaC25H17F4IN2O3
Molecular Weight596.32 g/mol
Exact Mass596.02
IUPAC Name(Z)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCOc1cc(/C=C(/C#N)C(=O)Nc2cccc(C(F)(F)F)c2)cc(I)c1OCc1ccc(F)cc1
InChIInChI=1S/C25H17F4IN2O3/c1-34-22-11-16(10-21(30)23(22)35-14-15-5-7-19(26)8-6-15)9-17(13-31)24(33)32-20-4-2-3-18(12-20)25(27,28)29/h2-12H,14H2,1H3,(H,32,33)/b17-9-
InChIKeyWZUVNFFIUYZPKZ-MFOYZWKCSA-N
XLogP6.58
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.32
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-3-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126054578
(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-phenylprop-2-enamide
CID 98098523
methyl 2-[4-[(Z)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-ethoxy-6-iodophenoxy]acetate
CID 126243529
(E)-2-cyano-3-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126258245
4-[[4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 6292391
[4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-iodo-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126077506
(Z)-3-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
CID 2372356
(E)-2-cyano-3-[3-iodo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126082934
(E)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-iodo-5-methoxyphenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126090917
(Z)-3-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126239080
(E)-2-cyano-3-[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126075326
(E)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 126267842

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 2350445) is (Z)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is COc1cc(/C=C(/C#N)C(=O)Nc2cccc(C(F)(F)F)c2)cc(I)c1OCc1ccc(F)cc1.
What is the InChIKey of (Z)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is WZUVNFFIUYZPKZ-MFOYZWKCSA-N. The full InChI is InChI=1S/C25H17F4IN2O3/c1-34-22-11-16(10-21(30)23(22)35-14-15-5-7-19(26)8-6-15)9-17(13-31)24(33)32-20-4-2-3-18(12-20)25(27,28)29/h2-12H,14H2,1H3,(H,32,33)/b17-9-.
What are the key properties of (Z)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
(Z)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 596.32 g/mol, XLogP of 6.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 2350445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).