3-[2-(difluoromethoxy)phenyl]-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)prop-2-enamide

C19H17F2NO4 — CID 55727691

IUPAC3-[2-(difluoromethoxy)phenyl]-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)prop-2-enamide
SMILESCC1(C)Oc2ccc(NC(=O)C=Cc3ccccc3OC(F)F)cc2O1
InChIInChI=1S/C19H17F2NO4/c1-19(2)25-15-9-8-13(11-16(15)26-19)22-17(23)10-7-12-5-3-4-6-14(12)24-18(20)21/h3-11,18H,1-2H3,(H,22,23)
InChIKeyGWQFYLWOWAPBOC-UHFFFAOYSA-N
MW361.34 g/mol
LogP4.45
Rot. Bonds5

About 3-[2-(difluoromethoxy)phenyl]-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)prop-2-enamide

3-[2-(difluoromethoxy)phenyl]-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)prop-2-enamide (PubChem CID 55727691) has the molecular formula C19H17F2NO4 and a molecular weight of 361.34 g/mol. Its IUPAC name is 3-[2-(difluoromethoxy)phenyl]-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name3-[2-(difluoromethoxy)phenyl]-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)prop-2-enamide
PubChem CID55727691
Molecular FormulaC19H17F2NO4
Molecular Weight361.34 g/mol
Exact Mass361.11
IUPAC Name3-[2-(difluoromethoxy)phenyl]-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)prop-2-enamide
SMILESCC1(C)Oc2ccc(NC(=O)C=Cc3ccccc3OC(F)F)cc2O1
InChIInChI=1S/C19H17F2NO4/c1-19(2)25-15-9-8-13(11-16(15)26-19)22-17(23)10-7-12-5-3-4-6-14(12)24-18(20)21/h3-11,18H,1-2H3,(H,22,23)
InChIKeyGWQFYLWOWAPBOC-UHFFFAOYSA-N
XLogP4.45
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.34
LogP ≤ 54.45
H-Bond Donors ≤ 51
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-[2-(difluoromethoxy)phenyl]-N-[3-(methylcarbamoylamino)phenyl]prop-2-enamide
CID 36824573
(E)-N-(1,3-benzodioxol-5-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 7667595
S-[4-[3-[2-(difluoromethoxy)phenyl]prop-2-enoylamino]phenyl] N,N-dimethylcarbamothioate
CID 72686946
N-[4-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]phenyl]cyclopropanecarboxamide
CID 24601687
(E)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 16597702
(E)-N-[3-(difluoromethoxy)-4-methoxyphenyl]-3-[2-(trifluoromethoxy)phenyl]prop-2-enamide
CID 55615883
3-[2-(difluoromethoxy)phenyl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)prop-2-enamide
CID 103599180
(E)-3-[2-(difluoromethoxy)phenyl]-N-[4-(sulfamoylmethyl)phenyl]prop-2-enamide
CID 134019456
(E)-N-tert-butyl-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 47137697
N-[3-[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]phenyl]acetamide
CID 7947701
(E)-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 16596504
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 55710955

Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethoxy)phenyl]-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)prop-2-enamide?
The IUPAC name of 3-[2-(difluoromethoxy)phenyl]-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)prop-2-enamide (CID 55727691) is 3-[2-(difluoromethoxy)phenyl]-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)prop-2-enamide.
What is the SMILES notation for 3-[2-(difluoromethoxy)phenyl]-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)prop-2-enamide?
The canonical SMILES for 3-[2-(difluoromethoxy)phenyl]-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)prop-2-enamide is CC1(C)Oc2ccc(NC(=O)C=Cc3ccccc3OC(F)F)cc2O1.
What is the InChIKey of 3-[2-(difluoromethoxy)phenyl]-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)prop-2-enamide?
The InChIKey is GWQFYLWOWAPBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2NO4/c1-19(2)25-15-9-8-13(11-16(15)26-19)22-17(23)10-7-12-5-3-4-6-14(12)24-18(20)21/h3-11,18H,1-2H3,(H,22,23).
What are the key properties of 3-[2-(difluoromethoxy)phenyl]-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)prop-2-enamide?
3-[2-(difluoromethoxy)phenyl]-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)prop-2-enamide has a molecular weight of 361.34 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethoxy)phenyl]-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)prop-2-enamide is sourced from PubChem (CID 55727691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).