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

C24H14Cl2F4N2O2 — CID 126054578

IUPAC(E)-2-cyano-3-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#C/C(=C\c1cc(Cl)c(OCc2ccc(F)cc2)c(Cl)c1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H14Cl2F4N2O2/c25-20-9-15(10-21(26)22(20)34-13-14-4-6-18(27)7-5-14)8-16(12-31)23(33)32-19-3-1-2-17(11-19)24(28,29)30/h1-11H,13H2,(H,32,33)/b16-8+
InChIKeyQTGAFXICJJLSBH-LZYBPNLTSA-N
MW509.29 g/mol
LogP7.28
Rot. Bonds6

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

(E)-2-cyano-3-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 126054578) has the molecular formula C24H14Cl2F4N2O2 and a molecular weight of 509.29 g/mol. Its IUPAC name is (E)-2-cyano-3-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID126054578
Molecular FormulaC24H14Cl2F4N2O2
Molecular Weight509.29 g/mol
Exact Mass508.04
IUPAC Name(E)-2-cyano-3-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#C/C(=C\c1cc(Cl)c(OCc2ccc(F)cc2)c(Cl)c1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H14Cl2F4N2O2/c25-20-9-15(10-21(26)22(20)34-13-14-4-6-18(27)7-5-14)8-16(12-31)23(33)32-19-3-1-2-17(11-19)24(28,29)30/h1-11H,13H2,(H,32,33)/b16-8+
InChIKeyQTGAFXICJJLSBH-LZYBPNLTSA-N
XLogP7.28
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.29
LogP ≤ 57.28
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

(Z)-3-(3-bromo-5-chloro-4-phenylmethoxyphenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126250202
(E)-2-cyano-3-[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126063883
(Z)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 2350445
(E)-2-cyano-3-(3,5-dichloro-2-phenylmethoxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126045003
3-[[(Z)-3-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 124550113
(E)-2-cyano-3-[3,5-dichloro-2-[(3-chlorophenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126056488
(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-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126050614
(E)-2-cyano-3-[3,5-dichloro-2-[(2-fluorophenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126049940
2-[2-chloro-4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-6-ethoxyphenoxy]acetic acid
CID 126056535
[2,6-dichloro-4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenyl] 4-chlorobenzenesulfonate
CID 126075259
(E)-2-cyano-3-[3,5-dichloro-2-[(2-chlorophenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126050365

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 126054578) is (E)-2-cyano-3-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is N#C/C(=C\c1cc(Cl)c(OCc2ccc(F)cc2)c(Cl)c1)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of (E)-2-cyano-3-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is QTGAFXICJJLSBH-LZYBPNLTSA-N. The full InChI is InChI=1S/C24H14Cl2F4N2O2/c25-20-9-15(10-21(26)22(20)34-13-14-4-6-18(27)7-5-14)8-16(12-31)23(33)32-19-3-1-2-17(11-19)24(28,29)30/h1-11H,13H2,(H,32,33)/b16-8+.
What are the key properties of (E)-2-cyano-3-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-2-cyano-3-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 509.29 g/mol, XLogP of 7.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 126054578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).