2'-(2,5-difluorophenyl)spiro[1,3-dioxolane-2,5'-bicyclo[4.1.0]heptane]-3'-carboxylic acid

C16H16F2O4 — CID 123667052

IUPAC2'-(2,5-difluorophenyl)spiro[1,3-dioxolane-2,5'-bicyclo[4.1.0]heptane]-3'-carboxylic acid
SMILESO=C(O)C1CC2(OCCO2)C2CC2C1c1cc(F)ccc1F
InChIInChI=1S/C16H16F2O4/c17-8-1-2-13(18)10(5-8)14-9-6-12(9)16(21-3-4-22-16)7-11(14)15(19)20/h1-2,5,9,11-12,14H,3-4,6-7H2,(H,19,20)
InChIKeyIJZQYAXNDGTTAV-UHFFFAOYSA-N
MW310.30 g/mol
LogP2.53
Rot. Bonds2

About 2'-(2,5-difluorophenyl)spiro[1,3-dioxolane-2,5'-bicyclo[4.1.0]heptane]-3'-carboxylic acid

2'-(2,5-difluorophenyl)spiro[1,3-dioxolane-2,5'-bicyclo[4.1.0]heptane]-3'-carboxylic acid (PubChem CID 123667052) has the molecular formula C16H16F2O4 and a molecular weight of 310.30 g/mol. Its IUPAC name is 2'-(2,5-difluorophenyl)spiro[1,3-dioxolane-2,5'-bicyclo[4.1.0]heptane]-3'-carboxylic acid.

Molecular Properties

Compound Name2'-(2,5-difluorophenyl)spiro[1,3-dioxolane-2,5'-bicyclo[4.1.0]heptane]-3'-carboxylic acid
PubChem CID123667052
Molecular FormulaC16H16F2O4
Molecular Weight310.30 g/mol
Exact Mass310.10
IUPAC Name2'-(2,5-difluorophenyl)spiro[1,3-dioxolane-2,5'-bicyclo[4.1.0]heptane]-3'-carboxylic acid
SMILESO=C(O)C1CC2(OCCO2)C2CC2C1c1cc(F)ccc1F
InChIInChI=1S/C16H16F2O4/c17-8-1-2-13(18)10(5-8)14-9-6-12(9)16(21-3-4-22-16)7-11(14)15(19)20/h1-2,5,9,11-12,14H,3-4,6-7H2,(H,19,20)
InChIKeyIJZQYAXNDGTTAV-UHFFFAOYSA-N
XLogP2.53
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2'-(2,5-difluorophenyl)spiro[1,3-dioxolane-2,5'-bicyclo[4.1.0]heptane]-3'-carboxylic acid?
The IUPAC name of 2'-(2,5-difluorophenyl)spiro[1,3-dioxolane-2,5'-bicyclo[4.1.0]heptane]-3'-carboxylic acid (CID 123667052) is 2'-(2,5-difluorophenyl)spiro[1,3-dioxolane-2,5'-bicyclo[4.1.0]heptane]-3'-carboxylic acid.
What is the SMILES notation for 2'-(2,5-difluorophenyl)spiro[1,3-dioxolane-2,5'-bicyclo[4.1.0]heptane]-3'-carboxylic acid?
The canonical SMILES for 2'-(2,5-difluorophenyl)spiro[1,3-dioxolane-2,5'-bicyclo[4.1.0]heptane]-3'-carboxylic acid is O=C(O)C1CC2(OCCO2)C2CC2C1c1cc(F)ccc1F.
What is the InChIKey of 2'-(2,5-difluorophenyl)spiro[1,3-dioxolane-2,5'-bicyclo[4.1.0]heptane]-3'-carboxylic acid?
The InChIKey is IJZQYAXNDGTTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2O4/c17-8-1-2-13(18)10(5-8)14-9-6-12(9)16(21-3-4-22-16)7-11(14)15(19)20/h1-2,5,9,11-12,14H,3-4,6-7H2,(H,19,20).
What are the key properties of 2'-(2,5-difluorophenyl)spiro[1,3-dioxolane-2,5'-bicyclo[4.1.0]heptane]-3'-carboxylic acid?
2'-(2,5-difluorophenyl)spiro[1,3-dioxolane-2,5'-bicyclo[4.1.0]heptane]-3'-carboxylic acid has a molecular weight of 310.30 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-(2,5-difluorophenyl)spiro[1,3-dioxolane-2,5'-bicyclo[4.1.0]heptane]-3'-carboxylic acid is sourced from PubChem (CID 123667052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).