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

C16H21F2NO3 — CID 2677238

IUPAC(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-methylbutyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCCC(C)C)ccc1OC(F)F
InChIInChI=1S/C16H21F2NO3/c1-11(2)8-9-19-15(20)7-5-12-4-6-13(22-16(17)18)14(10-12)21-3/h4-7,10-11,16H,8-9H2,1-3H3,(H,19,20)/b7-5+
InChIKeyQKULPQGXLAKTDV-FNORWQNLSA-N
MW313.34 g/mol
LogP3.47
Rot. Bonds8

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

(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-methylbutyl)prop-2-enamide (PubChem CID 2677238) has the molecular formula C16H21F2NO3 and a molecular weight of 313.34 g/mol. Its IUPAC name is (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-methylbutyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-methylbutyl)prop-2-enamide
PubChem CID2677238
Molecular FormulaC16H21F2NO3
Molecular Weight313.34 g/mol
Exact Mass313.15
IUPAC Name(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-methylbutyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCCC(C)C)ccc1OC(F)F
InChIInChI=1S/C16H21F2NO3/c1-11(2)8-9-19-15(20)7-5-12-4-6-13(22-16(17)18)14(10-12)21-3/h4-7,10-11,16H,8-9H2,1-3H3,(H,19,20)/b7-5+
InChIKeyQKULPQGXLAKTDV-FNORWQNLSA-N
XLogP3.47
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 53.47
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

3-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)prop-2-enamide
CID 2932857
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[2-[4-(difluoromethoxy)phenyl]ethyl]prop-2-enamide
CID 18204069
3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(2-ethylbutyl)prop-2-enamide
CID 72687804
N-[2-(2,4-dichlorophenyl)ethyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 3627150
(Z)-3-(3,4-dimethoxyphenyl)-N-(2-methylpropyl)prop-2-enamide
CID 2329661
(E)-N-[3-[benzyl(methyl)amino]propyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 46532496
(Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 2341134
(Z)-3-(3,4-dimethoxyphenyl)-N-[3-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 92928565
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[2-(2-methoxyphenoxy)ethyl]prop-2-enamide
CID 38573380
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(2-methylbutan-2-yl)prop-2-enamide
CID 2120392
3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide
CID 85461562
3-(4-methoxyphenyl)-N-(3-methylbutyl)prop-2-enamide
CID 3985990

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-methylbutyl)prop-2-enamide?
The IUPAC name of (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-methylbutyl)prop-2-enamide (CID 2677238) is (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-methylbutyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-methylbutyl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-methylbutyl)prop-2-enamide is COc1cc(/C=C/C(=O)NCCC(C)C)ccc1OC(F)F.
What is the InChIKey of (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-methylbutyl)prop-2-enamide?
The InChIKey is QKULPQGXLAKTDV-FNORWQNLSA-N. The full InChI is InChI=1S/C16H21F2NO3/c1-11(2)8-9-19-15(20)7-5-12-4-6-13(22-16(17)18)14(10-12)21-3/h4-7,10-11,16H,8-9H2,1-3H3,(H,19,20)/b7-5+.
What are the key properties of (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-methylbutyl)prop-2-enamide?
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-methylbutyl)prop-2-enamide has a molecular weight of 313.34 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-methylbutyl)prop-2-enamide is sourced from PubChem (CID 2677238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).