3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(2-ethylbutyl)prop-2-enamide

C17H23F2NO3 — CID 72687804

IUPAC3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(2-ethylbutyl)prop-2-enamide
SMILESCCC(CC)CNC(=O)C=Cc1ccc(OC(F)F)c(OC)c1
InChIInChI=1S/C17H23F2NO3/c1-4-12(5-2)11-20-16(21)9-7-13-6-8-14(23-17(18)19)15(10-13)22-3/h6-10,12,17H,4-5,11H2,1-3H3,(H,20,21)
InChIKeyYWMBTLLOTQTGOT-UHFFFAOYSA-N
MW327.37 g/mol
LogP3.86
Rot. Bonds9

About 3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(2-ethylbutyl)prop-2-enamide

3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(2-ethylbutyl)prop-2-enamide (PubChem CID 72687804) has the molecular formula C17H23F2NO3 and a molecular weight of 327.37 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(2-ethylbutyl)prop-2-enamide.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(2-ethylbutyl)prop-2-enamide
PubChem CID72687804
Molecular FormulaC17H23F2NO3
Molecular Weight327.37 g/mol
Exact Mass327.16
IUPAC Name3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(2-ethylbutyl)prop-2-enamide
SMILESCCC(CC)CNC(=O)C=Cc1ccc(OC(F)F)c(OC)c1
InChIInChI=1S/C17H23F2NO3/c1-4-12(5-2)11-20-16(21)9-7-13-6-8-14(23-17(18)19)15(10-13)22-3/h6-10,12,17H,4-5,11H2,1-3H3,(H,20,21)
InChIKeyYWMBTLLOTQTGOT-UHFFFAOYSA-N
XLogP3.86
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-methylbutyl)prop-2-enamide
CID 2677238
3-(3,4-dimethoxyphenyl)-N-(2-ethylhexyl)prop-2-enamide
CID 3881543
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(2-methylbutan-2-yl)prop-2-enamide
CID 2120392
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[2-[4-(difluoromethoxy)phenyl]ethyl]prop-2-enamide
CID 18204069
N-butan-2-yl-2-[[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]propanamide
CID 47082648
(Z)-3-(3,4-dimethoxyphenyl)-N-(2-methylpropyl)prop-2-enamide
CID 2329661
(Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 2341134
3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide
CID 85461562
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(6-methyl-2-pyridinyl)methyl]prop-2-enamide
CID 86820704
3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]prop-2-enamide
CID 103598301
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3,5-dimethylphenyl)prop-2-enamide
CID 7961050
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 2666277

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(2-ethylbutyl)prop-2-enamide?
The IUPAC name of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(2-ethylbutyl)prop-2-enamide (CID 72687804) is 3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(2-ethylbutyl)prop-2-enamide.
What is the SMILES notation for 3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(2-ethylbutyl)prop-2-enamide?
The canonical SMILES for 3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(2-ethylbutyl)prop-2-enamide is CCC(CC)CNC(=O)C=Cc1ccc(OC(F)F)c(OC)c1.
What is the InChIKey of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(2-ethylbutyl)prop-2-enamide?
The InChIKey is YWMBTLLOTQTGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2NO3/c1-4-12(5-2)11-20-16(21)9-7-13-6-8-14(23-17(18)19)15(10-13)22-3/h6-10,12,17H,4-5,11H2,1-3H3,(H,20,21).
What are the key properties of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(2-ethylbutyl)prop-2-enamide?
3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(2-ethylbutyl)prop-2-enamide has a molecular weight of 327.37 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(2-ethylbutyl)prop-2-enamide is sourced from PubChem (CID 72687804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).