(Z)-3-[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

C26H19BrF3N3O5 — CID 126244699

IUPAC(Z)-3-[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCCOc1cc(/C=C(/C#N)C(=O)Nc2cccc(C(F)(F)F)c2)c(Br)cc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H19BrF3N3O5/c1-2-37-23-11-17(22(27)13-24(23)38-15-16-6-8-21(9-7-16)33(35)36)10-18(14-31)25(34)32-20-5-3-4-19(12-20)26(28,29)30/h3-13H,2,15H2,1H3,(H,32,34)/b18-10-
InChIKeyKTURXYBDPFPGMC-ZDLGFXPLSA-N
MW590.35 g/mol
LogP6.90
Rot. Bonds9

About (Z)-3-[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

(Z)-3-[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 126244699) has the molecular formula C26H19BrF3N3O5 and a molecular weight of 590.35 g/mol. Its IUPAC name is (Z)-3-[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID126244699
Molecular FormulaC26H19BrF3N3O5
Molecular Weight590.35 g/mol
Exact Mass589.05
IUPAC Name(Z)-3-[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCCOc1cc(/C=C(/C#N)C(=O)Nc2cccc(C(F)(F)F)c2)c(Br)cc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H19BrF3N3O5/c1-2-37-23-11-17(22(27)13-24(23)38-15-16-6-8-21(9-7-16)33(35)36)10-18(14-31)25(34)32-20-5-3-4-19(12-20)26(28,29)30/h3-13H,2,15H2,1H3,(H,32,34)/b18-10-
InChIKeyKTURXYBDPFPGMC-ZDLGFXPLSA-N
XLogP6.90
TPSA114.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.35
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-bromo-5-ethoxy-4-propoxyphenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 3681525
(E)-2-cyano-3-[2-[(4-methylphenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 17276616
(Z)-3-[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 124534655
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 6258142
(E)-2-cyano-3-[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126052677
4-[[4-bromo-2-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 6142997
5-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-ethoxybenzoic acid
CID 126157948
(E)-3-[2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126208822
(E)-3-[2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide
CID 6114679
3-(2-bromophenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 5124565
(Z)-3-[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide
CID 126236172
5-[(Z)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-phenylmethoxybenzoic acid
CID 1278488

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (Z)-3-[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 126244699) is (Z)-3-[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (Z)-3-[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is CCOc1cc(/C=C(/C#N)C(=O)Nc2cccc(C(F)(F)F)c2)c(Br)cc1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (Z)-3-[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is KTURXYBDPFPGMC-ZDLGFXPLSA-N. The full InChI is InChI=1S/C26H19BrF3N3O5/c1-2-37-23-11-17(22(27)13-24(23)38-15-16-6-8-21(9-7-16)33(35)36)10-18(14-31)25(34)32-20-5-3-4-19(12-20)26(28,29)30/h3-13H,2,15H2,1H3,(H,32,34)/b18-10-.
What are the key properties of (Z)-3-[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
(Z)-3-[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 590.35 g/mol, XLogP of 6.90, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 126244699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).