(E)-3-[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]prop-2-enoic acid

C13H14F2O3 — CID 54939528

IUPAC(E)-3-[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)cc(C)c1OCC(F)F
InChIInChI=1S/C13H14F2O3/c1-8-5-10(3-4-12(16)17)6-9(2)13(8)18-7-11(14)15/h3-6,11H,7H2,1-2H3,(H,16,17)/b4-3+
InChIKeyXLDDFBPLGDDJCS-ONEGZZNKSA-N
MW256.25 g/mol
LogP3.05
Rot. Bonds5

About (E)-3-[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]prop-2-enoic acid

(E)-3-[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]prop-2-enoic acid (PubChem CID 54939528) has the molecular formula C13H14F2O3 and a molecular weight of 256.25 g/mol. Its IUPAC name is (E)-3-[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]prop-2-enoic acid
PubChem CID54939528
Molecular FormulaC13H14F2O3
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Name(E)-3-[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)cc(C)c1OCC(F)F
InChIInChI=1S/C13H14F2O3/c1-8-5-10(3-4-12(16)17)6-9(2)13(8)18-7-11(14)15/h3-6,11H,7H2,1-2H3,(H,16,17)/b4-3+
InChIKeyXLDDFBPLGDDJCS-ONEGZZNKSA-N
XLogP3.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(3-amino-2-methyl-3-oxopropoxy)-3,5-dimethylphenyl]prop-2-enoic acid
CID 43312316
3-[3,5-dimethyl-4-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 76905054
3-[3,5-dimethyl-4-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid
CID 74580384
(E)-3-[4-[3-(dimethylamino)-3-oxopropoxy]-3,5-dimethylphenyl]prop-2-enoic acid
CID 60961872
(E)-3-[3,5-dibromo-4-(2-methylpropoxy)phenyl]prop-2-enoic acid
CID 107739252
3-[4-(2-cyclopropylethoxy)-3,5-dimethylphenyl]prop-2-enoic acid
CID 77073912
(E)-3-[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoic acid
CID 22134792
(E)-3-[2-(2,2-difluoroethoxy)-5-methylphenyl]prop-2-enoic acid
CID 55201299
(E)-3-[3,5-dibromo-4-(2-methoxypropoxy)phenyl]prop-2-enoic acid
CID 107739221
3-[4-(2,2-difluoroethoxy)-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 76990592
3-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 53405816
3-(3,4-diacetyloxy-5-methylphenyl)prop-2-enoic acid
CID 70198123

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]prop-2-enoic acid (CID 54939528) is (E)-3-[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]prop-2-enoic acid is Cc1cc(/C=C/C(=O)O)cc(C)c1OCC(F)F.
What is the InChIKey of (E)-3-[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]prop-2-enoic acid?
The InChIKey is XLDDFBPLGDDJCS-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H14F2O3/c1-8-5-10(3-4-12(16)17)6-9(2)13(8)18-7-11(14)15/h3-6,11H,7H2,1-2H3,(H,16,17)/b4-3+.
What are the key properties of (E)-3-[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]prop-2-enoic acid?
(E)-3-[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]prop-2-enoic acid has a molecular weight of 256.25 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]prop-2-enoic acid is sourced from PubChem (CID 54939528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).