methyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate

C13H14F2O4 — CID 71628157

IUPACmethyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
SMILESCCOc1cc(/C=C/C(=O)OC)ccc1OC(F)F
InChIInChI=1S/C13H14F2O4/c1-3-18-11-8-9(5-7-12(16)17-2)4-6-10(11)19-13(14)15/h4-8,13H,3H2,1-2H3/b7-5+
InChIKeyGZBKYQYYIBQEKY-FNORWQNLSA-N
MW272.25 g/mol
LogP2.87
Rot. Bonds6

About methyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate

methyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate (PubChem CID 71628157) has the molecular formula C13H14F2O4 and a molecular weight of 272.25 g/mol. Its IUPAC name is methyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
PubChem CID71628157
Molecular FormulaC13H14F2O4
Molecular Weight272.25 g/mol
Exact Mass272.09
IUPAC Namemethyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
SMILESCCOc1cc(/C=C/C(=O)OC)ccc1OC(F)F
InChIInChI=1S/C13H14F2O4/c1-3-18-11-8-9(5-7-12(16)17-2)4-6-10(11)19-13(14)15/h4-8,13H,3H2,1-2H3/b7-5+
InChIKeyGZBKYQYYIBQEKY-FNORWQNLSA-N
XLogP2.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 52.87
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

tert-butyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 165486704
3-[4-(difluoromethoxy)-3-ethoxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one
CID 4773903
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 8744762
[(2R)-1-anilino-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 7892647
[2-(2-methoxyphenyl)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 7892629
3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enal
CID 79332023
(2S)-2-[[(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]amino]-N-ethylpropanamide
CID 8752395
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-pyridin-4-ylprop-2-enamide
CID 39953641
(E)-N-(2,5-diethoxyphenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 26179996
N-[2-(difluoromethoxy)phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 102603110
[2-(2-cyanoanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 7892691
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[2-(2-methoxyphenoxy)ethyl]prop-2-enamide
CID 38573380

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate (CID 71628157) is methyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate is CCOc1cc(/C=C/C(=O)OC)ccc1OC(F)F.
What is the InChIKey of methyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate?
The InChIKey is GZBKYQYYIBQEKY-FNORWQNLSA-N. The full InChI is InChI=1S/C13H14F2O4/c1-3-18-11-8-9(5-7-12(16)17-2)4-6-10(11)19-13(14)15/h4-8,13H,3H2,1-2H3/b7-5+.
What are the key properties of methyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate?
methyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate has a molecular weight of 272.25 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate is sourced from PubChem (CID 71628157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).