(Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-(4-hexoxyphenyl)prop-2-enamide

C23H22ClF3N2O2 — CID 2342496

IUPAC(Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-(4-hexoxyphenyl)prop-2-enamide
SMILESCCCCCCOc1ccc(/C=C(/C#N)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1
InChIInChI=1S/C23H22ClF3N2O2/c1-2-3-4-5-12-31-19-9-6-16(7-10-19)13-17(15-28)22(30)29-21-14-18(23(25,26)27)8-11-20(21)24/h6-11,13-14H,2-5,12H2,1H3,(H,29,30)/b17-13-
InChIKeyZYQJBPZBNADCLD-LGMDPLHJSA-N
MW450.89 g/mol
LogP6.86
Rot. Bonds9

About (Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-(4-hexoxyphenyl)prop-2-enamide

(Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-(4-hexoxyphenyl)prop-2-enamide (PubChem CID 2342496) has the molecular formula C23H22ClF3N2O2 and a molecular weight of 450.89 g/mol. Its IUPAC name is (Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-(4-hexoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-(4-hexoxyphenyl)prop-2-enamide
PubChem CID2342496
Molecular FormulaC23H22ClF3N2O2
Molecular Weight450.89 g/mol
Exact Mass450.13
IUPAC Name(Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-(4-hexoxyphenyl)prop-2-enamide
SMILESCCCCCCOc1ccc(/C=C(/C#N)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1
InChIInChI=1S/C23H22ClF3N2O2/c1-2-3-4-5-12-31-19-9-6-16(7-10-19)13-17(15-28)22(30)29-21-14-18(23(25,26)27)8-11-20(21)24/h6-11,13-14H,2-5,12H2,1H3,(H,29,30)/b17-13-
InChIKeyZYQJBPZBNADCLD-LGMDPLHJSA-N
XLogP6.86
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.89
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-butoxyphenyl)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 19175521
2-cyano-N-(2-fluorophenyl)-3-(4-hexoxyphenyl)prop-2-enamide
CID 3645178
2-cyano-N-(2,4-dimethylphenyl)-3-(4-octoxyphenyl)prop-2-enamide
CID 4557148
(E)-2-cyano-N-(2-methylphenyl)-3-(4-pentoxyphenyl)prop-2-enamide
CID 7966917
(E)-2-cyano-3-(4-propoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 19177181
(E)-2-cyano-N-(4-ethylphenyl)-3-(4-hexoxyphenyl)prop-2-enamide
CID 7911825
(E)-N-(4-bromo-2-chlorophenyl)-2-cyano-3-(4-propoxyphenyl)prop-2-enamide
CID 53267474
N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(4-propoxyphenyl)prop-2-enamide
CID 2791739
(E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoic acid
CID 43833928
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-[4-[2-(2,6-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide
CID 3881090
ethyl N-[(E)-2-cyano-3-(4-hexoxyphenyl)prop-2-enoyl]carbamate
CID 102425104
4-[[(E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 7970184

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-(4-hexoxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-(4-hexoxyphenyl)prop-2-enamide (CID 2342496) is (Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-(4-hexoxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-(4-hexoxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-(4-hexoxyphenyl)prop-2-enamide is CCCCCCOc1ccc(/C=C(/C#N)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1.
What is the InChIKey of (Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-(4-hexoxyphenyl)prop-2-enamide?
The InChIKey is ZYQJBPZBNADCLD-LGMDPLHJSA-N. The full InChI is InChI=1S/C23H22ClF3N2O2/c1-2-3-4-5-12-31-19-9-6-16(7-10-19)13-17(15-28)22(30)29-21-14-18(23(25,26)27)8-11-20(21)24/h6-11,13-14H,2-5,12H2,1H3,(H,29,30)/b17-13-.
What are the key properties of (Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-(4-hexoxyphenyl)prop-2-enamide?
(Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-(4-hexoxyphenyl)prop-2-enamide has a molecular weight of 450.89 g/mol, XLogP of 6.86, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-(4-hexoxyphenyl)prop-2-enamide is sourced from PubChem (CID 2342496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).