2-[4-[(E)-3-(2,5-difluorophenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide

C21H21F2NO4 — CID 8832416

IUPAC2-[4-[(E)-3-(2,5-difluorophenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide
SMILESCCOc1cc(/C=C/C(=O)c2cc(F)ccc2F)ccc1OCC(=O)N(C)C
InChIInChI=1S/C21H21F2NO4/c1-4-27-20-11-14(6-10-19(20)28-13-21(26)24(2)3)5-9-18(25)16-12-15(22)7-8-17(16)23/h5-12H,4,13H2,1-3H3/b9-5+
InChIKeyGKQIWGSFEGJSIJ-WEVVVXLNSA-N
MW389.40 g/mol
LogP3.73
Rot. Bonds8

About 2-[4-[(E)-3-(2,5-difluorophenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide

2-[4-[(E)-3-(2,5-difluorophenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide (PubChem CID 8832416) has the molecular formula C21H21F2NO4 and a molecular weight of 389.40 g/mol. Its IUPAC name is 2-[4-[(E)-3-(2,5-difluorophenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[(E)-3-(2,5-difluorophenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide
PubChem CID8832416
Molecular FormulaC21H21F2NO4
Molecular Weight389.40 g/mol
Exact Mass389.14
IUPAC Name2-[4-[(E)-3-(2,5-difluorophenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide
SMILESCCOc1cc(/C=C/C(=O)c2cc(F)ccc2F)ccc1OCC(=O)N(C)C
InChIInChI=1S/C21H21F2NO4/c1-4-27-20-11-14(6-10-19(20)28-13-21(26)24(2)3)5-9-18(25)16-12-15(22)7-8-17(16)23/h5-12H,4,13H2,1-3H3/b9-5+
InChIKeyGKQIWGSFEGJSIJ-WEVVVXLNSA-N
XLogP3.73
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(E)-3-(2,6-difluorophenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide
CID 8853745
2-[4-[(E)-3-(2,5-dimethylphenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide
CID 9448544
2-[2-ethoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-N,N-dimethylacetamide
CID 8832683
2-[4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide
CID 7946158
2-[4-[(Z)-[(2,4-difluorophenyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide
CID 9058353
2-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide
CID 4875194
3-(3,4-diethoxyphenyl)-N-methoxy-N-methylprop-2-enamide
CID 102603198
2-[4-[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-ethylacetamide
CID 8826938
(E)-1-(2,5-difluorophenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
CID 8832369
2-[2-ethoxy-4-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-N-phenylacetamide
CID 19567092
2-[4-(2,2-dicyanoethenyl)-2-ethoxyphenoxy]-N,N-dimethylacetamide
CID 2688413
3-(3,4-diethoxyphenyl)prop-2-enamide
CID 75266278

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(2,5-difluorophenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[(E)-3-(2,5-difluorophenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide (CID 8832416) is 2-[4-[(E)-3-(2,5-difluorophenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[(E)-3-(2,5-difluorophenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[(E)-3-(2,5-difluorophenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide is CCOc1cc(/C=C/C(=O)c2cc(F)ccc2F)ccc1OCC(=O)N(C)C.
What is the InChIKey of 2-[4-[(E)-3-(2,5-difluorophenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide?
The InChIKey is GKQIWGSFEGJSIJ-WEVVVXLNSA-N. The full InChI is InChI=1S/C21H21F2NO4/c1-4-27-20-11-14(6-10-19(20)28-13-21(26)24(2)3)5-9-18(25)16-12-15(22)7-8-17(16)23/h5-12H,4,13H2,1-3H3/b9-5+.
What are the key properties of 2-[4-[(E)-3-(2,5-difluorophenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide?
2-[4-[(E)-3-(2,5-difluorophenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide has a molecular weight of 389.40 g/mol, XLogP of 3.73, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(2,5-difluorophenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide is sourced from PubChem (CID 8832416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).