3-[4-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide

C17H21F2NO4S — CID 78771470

IUPAC3-[4-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
SMILESCCCN(C(=O)C=Cc1ccc(OC(F)F)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H21F2NO4S/c1-2-10-20(14-9-11-25(22,23)12-14)16(21)8-5-13-3-6-15(7-4-13)24-17(18)19/h3-8,14,17H,2,9-12H2,1H3
InChIKeyQLOJOKIDCHYNTI-UHFFFAOYSA-N
MW373.42 g/mol
LogP2.73
Rot. Bonds7

About 3-[4-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide

3-[4-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide (PubChem CID 78771470) has the molecular formula C17H21F2NO4S and a molecular weight of 373.42 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
PubChem CID78771470
Molecular FormulaC17H21F2NO4S
Molecular Weight373.42 g/mol
Exact Mass373.12
IUPAC Name3-[4-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
SMILESCCCN(C(=O)C=Cc1ccc(OC(F)F)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H21F2NO4S/c1-2-10-20(14-9-11-25(22,23)12-14)16(21)8-5-13-3-6-15(7-4-13)24-17(18)19/h3-8,14,17H,2,9-12H2,1H3
InChIKeyQLOJOKIDCHYNTI-UHFFFAOYSA-N
XLogP2.73
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 52.73
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

(E)-3-[4-(difluoromethoxy)phenyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N',N'-dimethylprop-2-enehydrazide
CID 39967572
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)prop-2-enamide
CID 71962633
(E)-3-(3,4-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
CID 51144965
(E)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-methoxyphenyl)-N-(2-methylpropyl)prop-2-enamide
CID 7260080
(E)-N-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-N-(2-methylpropyl)prop-2-enamide
CID 6224010
3-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
CID 78789206
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 8636661
(2Z,4E)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylhexa-2,4-dienamide
CID 97449842
(E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)prop-2-enamide
CID 127124798
(E)-N-(1,1-dioxothiolan-3-yl)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-propylprop-2-enamide
CID 55330276
(E)-N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 18817901
(E)-3-(5-bromothiophen-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
CID 51144975

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide?
The IUPAC name of 3-[4-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide (CID 78771470) is 3-[4-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide.
What is the SMILES notation for 3-[4-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide?
The canonical SMILES for 3-[4-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide is CCCN(C(=O)C=Cc1ccc(OC(F)F)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[4-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide?
The InChIKey is QLOJOKIDCHYNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NO4S/c1-2-10-20(14-9-11-25(22,23)12-14)16(21)8-5-13-3-6-15(7-4-13)24-17(18)19/h3-8,14,17H,2,9-12H2,1H3.
What are the key properties of 3-[4-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide?
3-[4-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide has a molecular weight of 373.42 g/mol, XLogP of 2.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide is sourced from PubChem (CID 78771470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).