2-[3-[3-(3,4-difluorophenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide

C19H17F2NO3 — CID 78905768

IUPAC2-[3-[3-(3,4-difluorophenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
SMILESCN(C)C(=O)COc1cccc(C(=O)C=Cc2ccc(F)c(F)c2)c1
InChIInChI=1S/C19H17F2NO3/c1-22(2)19(24)12-25-15-5-3-4-14(11-15)18(23)9-7-13-6-8-16(20)17(21)10-13/h3-11H,12H2,1-2H3
InChIKeyGNFLANFEEDOXJA-UHFFFAOYSA-N
MW345.35 g/mol
LogP3.33
Rot. Bonds6

About 2-[3-[3-(3,4-difluorophenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide

2-[3-[3-(3,4-difluorophenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide (PubChem CID 78905768) has the molecular formula C19H17F2NO3 and a molecular weight of 345.35 g/mol. Its IUPAC name is 2-[3-[3-(3,4-difluorophenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[3-[3-(3,4-difluorophenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
PubChem CID78905768
Molecular FormulaC19H17F2NO3
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Name2-[3-[3-(3,4-difluorophenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
SMILESCN(C)C(=O)COc1cccc(C(=O)C=Cc2ccc(F)c(F)c2)c1
InChIInChI=1S/C19H17F2NO3/c1-22(2)19(24)12-25-15-5-3-4-14(11-15)18(23)9-7-13-6-8-16(20)17(21)10-13/h3-11H,12H2,1-2H3
InChIKeyGNFLANFEEDOXJA-UHFFFAOYSA-N
XLogP3.33
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-2-[3-[3-(4-methylphenyl)prop-2-enoyl]phenoxy]acetamide
CID 78905765
2-[3-[3-(4-ethoxyphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 78905786
2-[3-[3-(4-tert-butylphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 75918815
N,N-dimethyl-2-[3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]phenoxy]acetamide
CID 47078571
N,N-dimethyl-2-[3-[(E)-3-(4-piperidin-1-ylphenyl)prop-2-enoyl]phenoxy]acetamide
CID 60589228
N,N-dimethyl-2-[3-[3-(1-phenylpyrazol-4-yl)prop-2-enoyl]phenoxy]acetamide
CID 78905766
2-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 7945660
3-[2-(dimethylamino)-2-oxoethoxy]benzoic acid
CID 16769869
3-(2,5-difluorophenyl)-1-(3-ethoxyphenyl)prop-2-en-1-one
CID 75937701
2-[3-[3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 76870830
2-[2-ethoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-N,N-dimethylacetamide
CID 8832683
2-[4-[(E)-3-(2,6-difluorophenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide
CID 8853745

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(3,4-difluorophenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[3-[3-(3,4-difluorophenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide (CID 78905768) is 2-[3-[3-(3,4-difluorophenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[3-[3-(3,4-difluorophenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[3-[3-(3,4-difluorophenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide is CN(C)C(=O)COc1cccc(C(=O)C=Cc2ccc(F)c(F)c2)c1.
What is the InChIKey of 2-[3-[3-(3,4-difluorophenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide?
The InChIKey is GNFLANFEEDOXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2NO3/c1-22(2)19(24)12-25-15-5-3-4-14(11-15)18(23)9-7-13-6-8-16(20)17(21)10-13/h3-11H,12H2,1-2H3.
What are the key properties of 2-[3-[3-(3,4-difluorophenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide?
2-[3-[3-(3,4-difluorophenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide has a molecular weight of 345.35 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(3,4-difluorophenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide is sourced from PubChem (CID 78905768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).