2-[4-[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]phenoxy]-N,N-dimethylacetamide

C21H21F2NO5 — CID 8827264

IUPAC2-[4-[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
SMILESCOc1cccc(/C=C/C(=O)c2ccc(OCC(=O)N(C)C)cc2)c1OC(F)F
InChIInChI=1S/C21H21F2NO5/c1-24(2)19(26)13-28-16-10-7-14(8-11-16)17(25)12-9-15-5-4-6-18(27-3)20(15)29-21(22)23/h4-12,21H,13H2,1-3H3/b12-9+
InChIKeyNSDVKTQZGUVXMZ-FMIVXFBMSA-N
MW405.40 g/mol
LogP3.66
Rot. Bonds9

About 2-[4-[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]phenoxy]-N,N-dimethylacetamide

2-[4-[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]phenoxy]-N,N-dimethylacetamide (PubChem CID 8827264) has the molecular formula C21H21F2NO5 and a molecular weight of 405.40 g/mol. Its IUPAC name is 2-[4-[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]phenoxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
PubChem CID8827264
Molecular FormulaC21H21F2NO5
Molecular Weight405.40 g/mol
Exact Mass405.14
IUPAC Name2-[4-[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
SMILESCOc1cccc(/C=C/C(=O)c2ccc(OCC(=O)N(C)C)cc2)c1OC(F)F
InChIInChI=1S/C21H21F2NO5/c1-24(2)19(26)13-28-16-10-7-14(8-11-16)17(25)12-9-15-5-4-6-18(27-3)20(15)29-21(22)23/h4-12,21H,13H2,1-3H3/b12-9+
InChIKeyNSDVKTQZGUVXMZ-FMIVXFBMSA-N
XLogP3.66
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(E)-3-[2-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]phenoxy]acetate
CID 9447772
2-[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 8827183
2-[4-[(Z)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 94579763
N,N-diethyl-2-[4-[(E)-3-(2-propan-2-yloxyphenyl)prop-2-enoyl]phenoxy]acetamide
CID 6216700
2-[4-[(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 8827269
[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 7845974
(E)-3-(2,3-dimethoxyphenyl)-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-en-1-one
CID 8814776
[2-methoxy-6-(3-oxo-3-phenylprop-1-enyl)phenyl] N,N-dimethylcarbamate
CID 4901706
2-[4-[3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 71903104
3-(2-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 3292811
3-(2-ethoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 78787127
(E)-3-(2,3-dimethoxyphenyl)-1-(4-ethylphenyl)prop-2-en-1-one
CID 9448295

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]phenoxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]phenoxy]-N,N-dimethylacetamide (CID 8827264) is 2-[4-[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]phenoxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]phenoxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]phenoxy]-N,N-dimethylacetamide is COc1cccc(/C=C/C(=O)c2ccc(OCC(=O)N(C)C)cc2)c1OC(F)F.
What is the InChIKey of 2-[4-[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]phenoxy]-N,N-dimethylacetamide?
The InChIKey is NSDVKTQZGUVXMZ-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H21F2NO5/c1-24(2)19(26)13-28-16-10-7-14(8-11-16)17(25)12-9-15-5-4-6-18(27-3)20(15)29-21(22)23/h4-12,21H,13H2,1-3H3/b12-9+.
What are the key properties of 2-[4-[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]phenoxy]-N,N-dimethylacetamide?
2-[4-[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]phenoxy]-N,N-dimethylacetamide has a molecular weight of 405.40 g/mol, XLogP of 3.66, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]phenoxy]-N,N-dimethylacetamide is sourced from PubChem (CID 8827264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).