2-[4-[(E)-3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-ethylacetamide

C21H21F2NO5 — CID 8859109

IUPAC2-[4-[(E)-3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-ethylacetamide
SMILESCCNC(=O)COc1ccc(/C=C/C(=O)c2ccc(OC(F)F)cc2)cc1OC
InChIInChI=1S/C21H21F2NO5/c1-3-24-20(26)13-28-18-11-5-14(12-19(18)27-2)4-10-17(25)15-6-8-16(9-7-15)29-21(22)23/h4-12,21H,3,13H2,1-2H3,(H,24,26)/b10-4+
InChIKeyHZOAKNKPMWLINV-ONNFQVAWSA-N
MW405.40 g/mol
LogP3.71
Rot. Bonds10

About 2-[4-[(E)-3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-ethylacetamide

2-[4-[(E)-3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-ethylacetamide (PubChem CID 8859109) has the molecular formula C21H21F2NO5 and a molecular weight of 405.40 g/mol. Its IUPAC name is 2-[4-[(E)-3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-ethylacetamide.

Molecular Properties

Compound Name2-[4-[(E)-3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-ethylacetamide
PubChem CID8859109
Molecular FormulaC21H21F2NO5
Molecular Weight405.40 g/mol
Exact Mass405.14
IUPAC Name2-[4-[(E)-3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-ethylacetamide
SMILESCCNC(=O)COc1ccc(/C=C/C(=O)c2ccc(OC(F)F)cc2)cc1OC
InChIInChI=1S/C21H21F2NO5/c1-3-24-20(26)13-28-18-11-5-14(12-19(18)27-2)4-10-17(25)15-6-8-16(9-7-15)29-21(22)23/h4-12,21H,3,13H2,1-2H3,(H,24,26)/b10-4+
InChIKeyHZOAKNKPMWLINV-ONNFQVAWSA-N
XLogP3.71
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-2-[2-methoxy-4-[(E)-3-oxo-3-(4-propoxyphenyl)prop-1-enyl]phenoxy]acetamide
CID 18286661
N-ethyl-2-[4-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetamide
CID 7946232
2-[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-ethylacetamide
CID 7947909
3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 75850114
3-[4-(difluoromethoxy)phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 3828585
N-ethyl-2-[2-methoxy-4-[(E)-3-(2-methoxy-5-methylphenyl)-3-oxoprop-1-enyl]phenoxy]acetamide
CID 9040246
N-ethyl-2-[2-methoxy-4-[(E)-3-(1-methylpyrazol-4-yl)-3-oxoprop-1-enyl]phenoxy]acetamide
CID 48550767
N-ethyl-2-[2-methoxy-4-[(E)-3-(4-methyl-3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]acetamide
CID 7966795
(E)-1-[4-(difluoromethoxy)phenyl]-3-[4-methoxy-3-(methoxymethyl)phenyl]prop-2-en-1-one
CID 19542837
2-[4-[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-ethylacetamide
CID 8826938
2-[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 8856879
2-[4-[(E)-3-[3-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 19542754

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-ethylacetamide?
The IUPAC name of 2-[4-[(E)-3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-ethylacetamide (CID 8859109) is 2-[4-[(E)-3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-ethylacetamide.
What is the SMILES notation for 2-[4-[(E)-3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-ethylacetamide?
The canonical SMILES for 2-[4-[(E)-3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-ethylacetamide is CCNC(=O)COc1ccc(/C=C/C(=O)c2ccc(OC(F)F)cc2)cc1OC.
What is the InChIKey of 2-[4-[(E)-3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-ethylacetamide?
The InChIKey is HZOAKNKPMWLINV-ONNFQVAWSA-N. The full InChI is InChI=1S/C21H21F2NO5/c1-3-24-20(26)13-28-18-11-5-14(12-19(18)27-2)4-10-17(25)15-6-8-16(9-7-15)29-21(22)23/h4-12,21H,3,13H2,1-2H3,(H,24,26)/b10-4+.
What are the key properties of 2-[4-[(E)-3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-ethylacetamide?
2-[4-[(E)-3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-ethylacetamide has a molecular weight of 405.40 g/mol, XLogP of 3.71, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-ethylacetamide is sourced from PubChem (CID 8859109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).