(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(6-methyl-2-pyridinyl)methyl]prop-2-enamide

C18H18F2N2O3 — CID 86820704

IUPAC(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(6-methyl-2-pyridinyl)methyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCc2cccc(C)n2)ccc1OC(F)F
InChIInChI=1S/C18H18F2N2O3/c1-12-4-3-5-14(22-12)11-21-17(23)9-7-13-6-8-15(25-18(19)20)16(10-13)24-2/h3-10,18H,11H2,1-2H3,(H,21,23)/b9-7+
InChIKeyMPJIUBMZGMLADI-VQHVLOKHSA-N
MW348.35 g/mol
LogP3.33
Rot. Bonds7

About (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(6-methyl-2-pyridinyl)methyl]prop-2-enamide

(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(6-methyl-2-pyridinyl)methyl]prop-2-enamide (PubChem CID 86820704) has the molecular formula C18H18F2N2O3 and a molecular weight of 348.35 g/mol. Its IUPAC name is (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(6-methyl-2-pyridinyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(6-methyl-2-pyridinyl)methyl]prop-2-enamide
PubChem CID86820704
Molecular FormulaC18H18F2N2O3
Molecular Weight348.35 g/mol
Exact Mass348.13
IUPAC Name(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(6-methyl-2-pyridinyl)methyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCc2cccc(C)n2)ccc1OC(F)F
InChIInChI=1S/C18H18F2N2O3/c1-12-4-3-5-14(22-12)11-21-17(23)9-7-13-6-8-15(25-18(19)20)16(10-13)24-2/h3-10,18H,11H2,1-2H3,(H,21,23)/b9-7+
InChIKeyMPJIUBMZGMLADI-VQHVLOKHSA-N
XLogP3.33
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 53.33
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

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-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide
CID 55408629
(E)-3-(3-fluorophenyl)-N-[(6-methyl-2-pyridinyl)methyl]prop-2-enamide
CID 86820691
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-methylbutyl)prop-2-enamide
CID 2677238
3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(2-ethylbutyl)prop-2-enamide
CID 72687804
3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide
CID 85461562
(E)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 27676534
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(2,3-dimethoxyphenyl)methyl]prop-2-enamide
CID 55594874
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]prop-2-enamide
CID 37157625
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-enamide
CID 8797641
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[2-(2-methylbenzimidazol-1-yl)ethyl]prop-2-enamide
CID 26443945
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 7900240

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(6-methyl-2-pyridinyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(6-methyl-2-pyridinyl)methyl]prop-2-enamide (CID 86820704) is (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(6-methyl-2-pyridinyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(6-methyl-2-pyridinyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(6-methyl-2-pyridinyl)methyl]prop-2-enamide is COc1cc(/C=C/C(=O)NCc2cccc(C)n2)ccc1OC(F)F.
What is the InChIKey of (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(6-methyl-2-pyridinyl)methyl]prop-2-enamide?
The InChIKey is MPJIUBMZGMLADI-VQHVLOKHSA-N. The full InChI is InChI=1S/C18H18F2N2O3/c1-12-4-3-5-14(22-12)11-21-17(23)9-7-13-6-8-15(25-18(19)20)16(10-13)24-2/h3-10,18H,11H2,1-2H3,(H,21,23)/b9-7+.
What are the key properties of (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(6-methyl-2-pyridinyl)methyl]prop-2-enamide?
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(6-methyl-2-pyridinyl)methyl]prop-2-enamide has a molecular weight of 348.35 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(6-methyl-2-pyridinyl)methyl]prop-2-enamide is sourced from PubChem (CID 86820704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).