ethyl (E)-3-[2-(difluoromethyl)-4-methoxyphenyl]prop-2-enoate

C13H14F2O3 — CID 166278174

IUPACethyl (E)-3-[2-(difluoromethyl)-4-methoxyphenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(OC)cc1C(F)F
InChIInChI=1S/C13H14F2O3/c1-3-18-12(16)7-5-9-4-6-10(17-2)8-11(9)13(14)15/h4-8,13H,3H2,1-2H3/b7-5+
InChIKeyQIFFUAUIJGRYGQ-FNORWQNLSA-N
MW256.25 g/mol
LogP3.21
Rot. Bonds5

About ethyl (E)-3-[2-(difluoromethyl)-4-methoxyphenyl]prop-2-enoate

ethyl (E)-3-[2-(difluoromethyl)-4-methoxyphenyl]prop-2-enoate (PubChem CID 166278174) has the molecular formula C13H14F2O3 and a molecular weight of 256.25 g/mol. Its IUPAC name is ethyl (E)-3-[2-(difluoromethyl)-4-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-(difluoromethyl)-4-methoxyphenyl]prop-2-enoate
PubChem CID166278174
Molecular FormulaC13H14F2O3
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Nameethyl (E)-3-[2-(difluoromethyl)-4-methoxyphenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(OC)cc1C(F)F
InChIInChI=1S/C13H14F2O3/c1-3-18-12(16)7-5-9-4-6-10(17-2)8-11(9)13(14)15/h4-8,13H,3H2,1-2H3/b7-5+
InChIKeyQIFFUAUIJGRYGQ-FNORWQNLSA-N
XLogP3.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(2-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 70021024
ethyl (E)-3-(4-methoxy-2-sulfanylphenyl)prop-2-enoate
CID 12955068
2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methoxyphenyl]acetic acid
CID 102170407
ethyl (E)-3-(2-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 12536283
ethyl 3-(2-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 85440976
ethyl (E)-3-(2-bromo-5-methoxyphenyl)prop-2-enoate
CID 86584745
ethyl 3-[2-(hydrazinecarbonyl)-4-methoxyphenyl]prop-2-enoate
CID 169481027
ethyl (E)-3-(7-methoxy-2-methylquinolin-4-yl)prop-2-enoate
CID 82580013
octyl 3-(2-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 175047565
ethyl (E)-3-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enoate
CID 83766867
ethyl (E)-3-(2,6,7-trimethoxyphenanthren-9-yl)prop-2-enoate
CID 71534224
ethyl (E)-3-[5-methoxy-2-[(1R)-1-(oxiran-2-ylmethoxy)ethyl]phenyl]prop-2-enoate
CID 88892449

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-(difluoromethyl)-4-methoxyphenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-(difluoromethyl)-4-methoxyphenyl]prop-2-enoate (CID 166278174) is ethyl (E)-3-[2-(difluoromethyl)-4-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-(difluoromethyl)-4-methoxyphenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-(difluoromethyl)-4-methoxyphenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(OC)cc1C(F)F.
What is the InChIKey of ethyl (E)-3-[2-(difluoromethyl)-4-methoxyphenyl]prop-2-enoate?
The InChIKey is QIFFUAUIJGRYGQ-FNORWQNLSA-N. The full InChI is InChI=1S/C13H14F2O3/c1-3-18-12(16)7-5-9-4-6-10(17-2)8-11(9)13(14)15/h4-8,13H,3H2,1-2H3/b7-5+.
What are the key properties of ethyl (E)-3-[2-(difluoromethyl)-4-methoxyphenyl]prop-2-enoate?
ethyl (E)-3-[2-(difluoromethyl)-4-methoxyphenyl]prop-2-enoate has a molecular weight of 256.25 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-(difluoromethyl)-4-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 166278174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).