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

C21H21BrF3NO3 — CID 2474207

IUPAC(E)-N-[4-bromo-3-(trifluoromethyl)phenyl]-3-(3-ethoxy-4-propoxyphenyl)prop-2-enamide
SMILESCCCOc1ccc(/C=C/C(=O)Nc2ccc(Br)c(C(F)(F)F)c2)cc1OCC
InChIInChI=1S/C21H21BrF3NO3/c1-3-11-29-18-9-5-14(12-19(18)28-4-2)6-10-20(27)26-15-7-8-17(22)16(13-15)21(23,24)25/h5-10,12-13H,3-4,11H2,1-2H3,(H,26,27)/b10-6+
InChIKeyPHHQXXVROCBGBE-UXBLZVDNSA-N
MW472.30 g/mol
LogP6.31
Rot. Bonds8

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

(E)-N-[4-bromo-3-(trifluoromethyl)phenyl]-3-(3-ethoxy-4-propoxyphenyl)prop-2-enamide (PubChem CID 2474207) has the molecular formula C21H21BrF3NO3 and a molecular weight of 472.30 g/mol. Its IUPAC name is (E)-N-[4-bromo-3-(trifluoromethyl)phenyl]-3-(3-ethoxy-4-propoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-bromo-3-(trifluoromethyl)phenyl]-3-(3-ethoxy-4-propoxyphenyl)prop-2-enamide
PubChem CID2474207
Molecular FormulaC21H21BrF3NO3
Molecular Weight472.30 g/mol
Exact Mass471.07
IUPAC Name(E)-N-[4-bromo-3-(trifluoromethyl)phenyl]-3-(3-ethoxy-4-propoxyphenyl)prop-2-enamide
SMILESCCCOc1ccc(/C=C/C(=O)Nc2ccc(Br)c(C(F)(F)F)c2)cc1OCC
InChIInChI=1S/C21H21BrF3NO3/c1-3-11-29-18-9-5-14(12-19(18)28-4-2)6-10-20(27)26-15-7-8-17(22)16(13-15)21(23,24)25/h5-10,12-13H,3-4,11H2,1-2H3,(H,26,27)/b10-6+
InChIKeyPHHQXXVROCBGBE-UXBLZVDNSA-N
XLogP6.31
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.30
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-butoxy-3-ethoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 102534909
3-(3-methoxy-4-propoxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 3477866
(E)-3-(4-butoxy-3-ethoxyphenyl)-N-(3-fluorophenyl)prop-2-enamide
CID 2071503
N-(3,4-dichlorophenyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 5046140
N-(4-chlorophenyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 732824
(E)-3-(4-butoxy-3-ethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 2071589
(E)-N-(3-acetylphenyl)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enamide
CID 2071597
(E)-3-(3-ethoxy-4-propoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 134016624
(E)-N-(3-ethoxyphenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 60533788
N-(2-acetamido-5-chlorophenyl)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enamide
CID 76878434
N-[4-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]phenyl]cyclopropanecarboxamide
CID 41265772
(E)-N-(3-chloro-4-methoxyphenyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 5449139

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-bromo-3-(trifluoromethyl)phenyl]-3-(3-ethoxy-4-propoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-bromo-3-(trifluoromethyl)phenyl]-3-(3-ethoxy-4-propoxyphenyl)prop-2-enamide (CID 2474207) is (E)-N-[4-bromo-3-(trifluoromethyl)phenyl]-3-(3-ethoxy-4-propoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-bromo-3-(trifluoromethyl)phenyl]-3-(3-ethoxy-4-propoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-bromo-3-(trifluoromethyl)phenyl]-3-(3-ethoxy-4-propoxyphenyl)prop-2-enamide is CCCOc1ccc(/C=C/C(=O)Nc2ccc(Br)c(C(F)(F)F)c2)cc1OCC.
What is the InChIKey of (E)-N-[4-bromo-3-(trifluoromethyl)phenyl]-3-(3-ethoxy-4-propoxyphenyl)prop-2-enamide?
The InChIKey is PHHQXXVROCBGBE-UXBLZVDNSA-N. The full InChI is InChI=1S/C21H21BrF3NO3/c1-3-11-29-18-9-5-14(12-19(18)28-4-2)6-10-20(27)26-15-7-8-17(22)16(13-15)21(23,24)25/h5-10,12-13H,3-4,11H2,1-2H3,(H,26,27)/b10-6+.
What are the key properties of (E)-N-[4-bromo-3-(trifluoromethyl)phenyl]-3-(3-ethoxy-4-propoxyphenyl)prop-2-enamide?
(E)-N-[4-bromo-3-(trifluoromethyl)phenyl]-3-(3-ethoxy-4-propoxyphenyl)prop-2-enamide has a molecular weight of 472.30 g/mol, XLogP of 6.31, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-bromo-3-(trifluoromethyl)phenyl]-3-(3-ethoxy-4-propoxyphenyl)prop-2-enamide is sourced from PubChem (CID 2474207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).