(E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

C27H20Cl2F3N3O4 — CID 126232200

IUPAC(E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCCOc1cc(/C=C(\C#N)C(=O)Nc2cccc(C(F)(F)F)c2)cc(Cl)c1OCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C27H20Cl2F3N3O4/c1-2-38-23-12-16(10-17(14-33)26(37)35-21-5-3-4-18(13-21)27(30,31)32)11-22(29)25(23)39-15-24(36)34-20-8-6-19(28)7-9-20/h3-13H,2,15H2,1H3,(H,34,36)(H,35,37)/b17-10+
InChIKeyRDRQPALACZLCLC-LICLKQGHSA-N
MW578.37 g/mol
LogP6.97
Rot. Bonds9

About (E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

(E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 126232200) has the molecular formula C27H20Cl2F3N3O4 and a molecular weight of 578.37 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID126232200
Molecular FormulaC27H20Cl2F3N3O4
Molecular Weight578.37 g/mol
Exact Mass577.08
IUPAC Name(E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCCOc1cc(/C=C(\C#N)C(=O)Nc2cccc(C(F)(F)F)c2)cc(Cl)c1OCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C27H20Cl2F3N3O4/c1-2-38-23-12-16(10-17(14-33)26(37)35-21-5-3-4-18(13-21)27(30,31)32)11-22(29)25(23)39-15-24(36)34-20-8-6-19(28)7-9-20/h3-13H,2,15H2,1H3,(H,34,36)(H,35,37)/b17-10+
InChIKeyRDRQPALACZLCLC-LICLKQGHSA-N
XLogP6.97
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.37
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[2-chloro-4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-6-ethoxyphenoxy]acetic acid
CID 126056535
(E)-3-[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 126231778
(E)-3-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126256554
methyl 4-[[(E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 126230550
(E)-3-[3-chloro-5-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 126374811
(E)-2-cyano-3-[3,5-dibromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126273595
methyl 2-[4-[(Z)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-ethoxy-6-iodophenoxy]acetate
CID 126243529
(Z)-N-(4-chlorophenyl)-2-cyano-3-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-iodophenyl]prop-2-enamide
CID 126370412
(E)-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126267667
(E)-2-cyano-3-[3,5-dibromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126255594
(E)-3-[3-chloro-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126046591
(E)-N-(4-chlorophenyl)-2-cyano-3-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126228928

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 126232200) is (E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is CCOc1cc(/C=C(\C#N)C(=O)Nc2cccc(C(F)(F)F)c2)cc(Cl)c1OCC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of (E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is RDRQPALACZLCLC-LICLKQGHSA-N. The full InChI is InChI=1S/C27H20Cl2F3N3O4/c1-2-38-23-12-16(10-17(14-33)26(37)35-21-5-3-4-18(13-21)27(30,31)32)11-22(29)25(23)39-15-24(36)34-20-8-6-19(28)7-9-20/h3-13H,2,15H2,1H3,(H,34,36)(H,35,37)/b17-10+.
What are the key properties of (E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 578.37 g/mol, XLogP of 6.97, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 126232200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).