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

C22H20BrF3N2O3 — CID 3681525

IUPAC3-(2-bromo-5-ethoxy-4-propoxyphenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCCCOc1cc(Br)c(C=C(C#N)C(=O)Nc2cccc(C(F)(F)F)c2)cc1OCC
InChIInChI=1S/C22H20BrF3N2O3/c1-3-8-31-20-12-18(23)14(10-19(20)30-4-2)9-15(13-27)21(29)28-17-7-5-6-16(11-17)22(24,25)26/h5-7,9-12H,3-4,8H2,1-2H3,(H,28,29)
InChIKeyLCGSBRMAMZGISC-UHFFFAOYSA-N
MW497.31 g/mol
LogP6.20
Rot. Bonds8

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

3-(2-bromo-5-ethoxy-4-propoxyphenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 3681525) has the molecular formula C22H20BrF3N2O3 and a molecular weight of 497.31 g/mol. Its IUPAC name is 3-(2-bromo-5-ethoxy-4-propoxyphenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-(2-bromo-5-ethoxy-4-propoxyphenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID3681525
Molecular FormulaC22H20BrF3N2O3
Molecular Weight497.31 g/mol
Exact Mass496.06
IUPAC Name3-(2-bromo-5-ethoxy-4-propoxyphenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCCCOc1cc(Br)c(C=C(C#N)C(=O)Nc2cccc(C(F)(F)F)c2)cc1OCC
InChIInChI=1S/C22H20BrF3N2O3/c1-3-8-31-20-12-18(23)14(10-19(20)30-4-2)9-15(13-27)21(29)28-17-7-5-6-16(11-17)22(24,25)26/h5-7,9-12H,3-4,8H2,1-2H3,(H,28,29)
InChIKeyLCGSBRMAMZGISC-UHFFFAOYSA-N
XLogP6.20
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.31
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126244699
5-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-ethoxybenzoic acid
CID 126157948
3-(2-bromophenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 5124565
(E)-3-(2-bromo-5-methoxy-4-propoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 6253996
(E)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 2130619
(E)-2-cyano-3-[2-[(4-methylphenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 17276616
(Z)-3-[3-bromo-4-(diethylamino)phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126247313
3-[[(E)-2-cyano-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 2372207
(Z)-2-cyano-3-(dipropylamino)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826338
2-cyano-3-(3,5-dibromo-4-hydroxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 4098860
(E)-2-cyano-3-[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126052677
2-[2-chloro-4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-6-ethoxyphenoxy]acetic acid
CID 126056535

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5-ethoxy-4-propoxyphenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of 3-(2-bromo-5-ethoxy-4-propoxyphenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 3681525) is 3-(2-bromo-5-ethoxy-4-propoxyphenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for 3-(2-bromo-5-ethoxy-4-propoxyphenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for 3-(2-bromo-5-ethoxy-4-propoxyphenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is CCCOc1cc(Br)c(C=C(C#N)C(=O)Nc2cccc(C(F)(F)F)c2)cc1OCC.
What is the InChIKey of 3-(2-bromo-5-ethoxy-4-propoxyphenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is LCGSBRMAMZGISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrF3N2O3/c1-3-8-31-20-12-18(23)14(10-19(20)30-4-2)9-15(13-27)21(29)28-17-7-5-6-16(11-17)22(24,25)26/h5-7,9-12H,3-4,8H2,1-2H3,(H,28,29).
What are the key properties of 3-(2-bromo-5-ethoxy-4-propoxyphenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
3-(2-bromo-5-ethoxy-4-propoxyphenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 497.31 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-5-ethoxy-4-propoxyphenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 3681525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).