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

C25H17Br2F3N2O2 — CID 126052677

IUPAC(E)-2-cyano-3-[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCc1ccc(COc2c(Br)cc(Br)cc2/C=C(\C#N)C(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C25H17Br2F3N2O2/c1-15-5-7-16(8-6-15)14-34-23-17(10-20(26)12-22(23)27)9-18(13-31)24(33)32-21-4-2-3-19(11-21)25(28,29)30/h2-12H,14H2,1H3,(H,32,33)/b18-9+
InChIKeyJPIYIKKMYMSPAD-GIJQJNRQSA-N
MW594.23 g/mol
LogP7.66
Rot. Bonds6

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

(E)-2-cyano-3-[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 126052677) has the molecular formula C25H17Br2F3N2O2 and a molecular weight of 594.23 g/mol. Its IUPAC name is (E)-2-cyano-3-[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID126052677
Molecular FormulaC25H17Br2F3N2O2
Molecular Weight594.23 g/mol
Exact Mass591.96
IUPAC Name(E)-2-cyano-3-[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCc1ccc(COc2c(Br)cc(Br)cc2/C=C(\C#N)C(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C25H17Br2F3N2O2/c1-15-5-7-16(8-6-15)14-34-23-17(10-20(26)12-22(23)27)9-18(13-31)24(33)32-21-4-2-3-19(11-21)25(28,29)30/h2-12H,14H2,1H3,(H,32,33)/b18-9+
InChIKeyJPIYIKKMYMSPAD-GIJQJNRQSA-N
XLogP7.66
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.23
LogP ≤ 57.66
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'}

Analyze (E)-2-cyano-3-[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-2-cyano-3-[2-[(4-methylphenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 17276616
(E)-2-cyano-3-[3,5-dibromo-2-[(4-fluorophenyl)methoxy]phenyl]-N-phenylprop-2-enamide
CID 126055107
(E)-N-(2-chlorophenyl)-2-cyano-3-[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 126066084
(Z)-3-(3-bromo-5-chloro-4-phenylmethoxyphenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126250202
[2,4-dibromo-6-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenyl] 4-chlorobenzenesulfonate
CID 126071782
(E)-2-cyano-3-(3,5-dichloro-2-phenylmethoxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126045003
4-[[2,4-dibromo-6-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 126077703
(E)-2-cyano-3-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126050614
methyl 4-[[(E)-2-cyano-3-[3,5-dibromo-2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoyl]amino]benzoate
CID 126052714
(E)-2-cyano-3-(3,5-dibromo-2-phenylmethoxyphenyl)-N-(2-methylphenyl)prop-2-enamide
CID 126032921
3-(2-bromophenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 5124565
(Z)-3-[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126244699

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 126052677) is (E)-2-cyano-3-[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is Cc1ccc(COc2c(Br)cc(Br)cc2/C=C(\C#N)C(=O)Nc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of (E)-2-cyano-3-[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is JPIYIKKMYMSPAD-GIJQJNRQSA-N. The full InChI is InChI=1S/C25H17Br2F3N2O2/c1-15-5-7-16(8-6-15)14-34-23-17(10-20(26)12-22(23)27)9-18(13-31)24(33)32-21-4-2-3-19(11-21)25(28,29)30/h2-12H,14H2,1H3,(H,32,33)/b18-9+.
What are the key properties of (E)-2-cyano-3-[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-2-cyano-3-[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 594.23 g/mol, XLogP of 7.66, 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-dibromo-2-[(4-methylphenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 126052677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).