(E)-3-[6-(2,2-difluoroethoxy)-1,3-benzodioxol-5-yl]prop-2-enoic acid

C12H10F2O5 — CID 55012867

IUPAC(E)-3-[6-(2,2-difluoroethoxy)-1,3-benzodioxol-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc2c(cc1OCC(F)F)OCO2
InChIInChI=1S/C12H10F2O5/c13-11(14)5-17-8-4-10-9(18-6-19-10)3-7(8)1-2-12(15)16/h1-4,11H,5-6H2,(H,15,16)/b2-1+
InChIKeyVGIOZRJOXJDHLY-OWOJBTEDSA-N
MW272.20 g/mol
LogP2.16
Rot. Bonds5

About (E)-3-[6-(2,2-difluoroethoxy)-1,3-benzodioxol-5-yl]prop-2-enoic acid

(E)-3-[6-(2,2-difluoroethoxy)-1,3-benzodioxol-5-yl]prop-2-enoic acid (PubChem CID 55012867) has the molecular formula C12H10F2O5 and a molecular weight of 272.20 g/mol. Its IUPAC name is (E)-3-[6-(2,2-difluoroethoxy)-1,3-benzodioxol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-(2,2-difluoroethoxy)-1,3-benzodioxol-5-yl]prop-2-enoic acid
PubChem CID55012867
Molecular FormulaC12H10F2O5
Molecular Weight272.20 g/mol
Exact Mass272.05
IUPAC Name(E)-3-[6-(2,2-difluoroethoxy)-1,3-benzodioxol-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc2c(cc1OCC(F)F)OCO2
InChIInChI=1S/C12H10F2O5/c13-11(14)5-17-8-4-10-9(18-6-19-10)3-7(8)1-2-12(15)16/h1-4,11H,5-6H2,(H,15,16)/b2-1+
InChIKeyVGIOZRJOXJDHLY-OWOJBTEDSA-N
XLogP2.16
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.20
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[6-(2,2-difluoroethoxy)-1,3-benzodioxol-5-yl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(6-but-2-ynoxy-1,3-benzodioxol-5-yl)prop-2-enoic acid
CID 76939182
3-[6-(3-methoxy-3-oxopropoxy)-1,3-benzodioxol-5-yl]prop-2-enoic acid
CID 77013961
(E)-3-[6-(3-methylbut-3-enoxy)-1,3-benzodioxol-5-yl]prop-2-enoic acid
CID 114472911
2-[[6-(2-carboxyethenyl)-1,3-benzodioxol-5-yl]oxy]butanoic acid
CID 77055260
(E)-3-[2-(2,2-difluoroethoxy)-5-methylphenyl]prop-2-enoic acid
CID 55201299
(E)-3-[2-(2,2-difluoroethoxy)-4-propoxyphenyl]prop-2-enoic acid
CID 60923213
3-[4-(2,2-difluoroethoxy)-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 76990592
(E)-3-[2-chloro-6-(2,2-difluoroethoxy)phenyl]prop-2-enoic acid
CID 114321220
(E)-3-[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]prop-2-enoic acid
CID 54939528
(E)-3-[4-(2,2-difluoroethoxy)-3-nitrophenyl]prop-2-enoic acid
CID 54939622
(E)-4-(1,3-benzodioxol-5-yloxy)but-2-enoic acid
CID 62343893
(Z)-3-(1,3-benzodioxol-4-yl)prop-2-enoic acid
CID 45053203

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-(2,2-difluoroethoxy)-1,3-benzodioxol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-(2,2-difluoroethoxy)-1,3-benzodioxol-5-yl]prop-2-enoic acid (CID 55012867) is (E)-3-[6-(2,2-difluoroethoxy)-1,3-benzodioxol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-(2,2-difluoroethoxy)-1,3-benzodioxol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-(2,2-difluoroethoxy)-1,3-benzodioxol-5-yl]prop-2-enoic acid is O=C(O)/C=C/c1cc2c(cc1OCC(F)F)OCO2.
What is the InChIKey of (E)-3-[6-(2,2-difluoroethoxy)-1,3-benzodioxol-5-yl]prop-2-enoic acid?
The InChIKey is VGIOZRJOXJDHLY-OWOJBTEDSA-N. The full InChI is InChI=1S/C12H10F2O5/c13-11(14)5-17-8-4-10-9(18-6-19-10)3-7(8)1-2-12(15)16/h1-4,11H,5-6H2,(H,15,16)/b2-1+.
What are the key properties of (E)-3-[6-(2,2-difluoroethoxy)-1,3-benzodioxol-5-yl]prop-2-enoic acid?
(E)-3-[6-(2,2-difluoroethoxy)-1,3-benzodioxol-5-yl]prop-2-enoic acid has a molecular weight of 272.20 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-(2,2-difluoroethoxy)-1,3-benzodioxol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 55012867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).