2-[4-[2-(2,3-difluoro-4-propylphenyl)ethynyl]phenyl]-1,3-dioxolane-4,5-dicarboxylic acid

C22H18F2O6 — CID 67726826

IUPAC2-[4-[2-(2,3-difluoro-4-propylphenyl)ethynyl]phenyl]-1,3-dioxolane-4,5-dicarboxylic acid
SMILESCCCc1ccc(C#Cc2ccc(C3OC(C(=O)O)C(C(=O)O)O3)cc2)c(F)c1F
InChIInChI=1S/C22H18F2O6/c1-2-3-13-10-11-14(17(24)16(13)23)7-4-12-5-8-15(9-6-12)22-29-18(20(25)26)19(30-22)21(27)28/h5-6,8-11,18-19,22H,2-3H2,1H3,(H,25,26)(H,27,28)
InChIKeyKIHROMLCMRKNBV-UHFFFAOYSA-N
MW416.38 g/mol
LogP3.27
Rot. Bonds5

About 2-[4-[2-(2,3-difluoro-4-propylphenyl)ethynyl]phenyl]-1,3-dioxolane-4,5-dicarboxylic acid

2-[4-[2-(2,3-difluoro-4-propylphenyl)ethynyl]phenyl]-1,3-dioxolane-4,5-dicarboxylic acid (PubChem CID 67726826) has the molecular formula C22H18F2O6 and a molecular weight of 416.38 g/mol. Its IUPAC name is 2-[4-[2-(2,3-difluoro-4-propylphenyl)ethynyl]phenyl]-1,3-dioxolane-4,5-dicarboxylic acid.

Molecular Properties

Compound Name2-[4-[2-(2,3-difluoro-4-propylphenyl)ethynyl]phenyl]-1,3-dioxolane-4,5-dicarboxylic acid
PubChem CID67726826
Molecular FormulaC22H18F2O6
Molecular Weight416.38 g/mol
Exact Mass416.11
IUPAC Name2-[4-[2-(2,3-difluoro-4-propylphenyl)ethynyl]phenyl]-1,3-dioxolane-4,5-dicarboxylic acid
SMILESCCCc1ccc(C#Cc2ccc(C3OC(C(=O)O)C(C(=O)O)O3)cc2)c(F)c1F
InChIInChI=1S/C22H18F2O6/c1-2-3-13-10-11-14(17(24)16(13)23)7-4-12-5-8-15(9-6-12)22-29-18(20(25)26)19(30-22)21(27)28/h5-6,8-11,18-19,22H,2-3H2,1H3,(H,25,26)(H,27,28)
InChIKeyKIHROMLCMRKNBV-UHFFFAOYSA-N
XLogP3.27
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-[2-(2,3-difluoro-4-propylphenyl)ethynyl]phenyl]-1,3-dioxolane-4,5-dicarboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2,3-difluoro-4-propylphenyl)ethynyl]phenyl]-1,3-dioxolane-4,5-dicarboxylic acid?
The IUPAC name of 2-[4-[2-(2,3-difluoro-4-propylphenyl)ethynyl]phenyl]-1,3-dioxolane-4,5-dicarboxylic acid (CID 67726826) is 2-[4-[2-(2,3-difluoro-4-propylphenyl)ethynyl]phenyl]-1,3-dioxolane-4,5-dicarboxylic acid.
What is the SMILES notation for 2-[4-[2-(2,3-difluoro-4-propylphenyl)ethynyl]phenyl]-1,3-dioxolane-4,5-dicarboxylic acid?
The canonical SMILES for 2-[4-[2-(2,3-difluoro-4-propylphenyl)ethynyl]phenyl]-1,3-dioxolane-4,5-dicarboxylic acid is CCCc1ccc(C#Cc2ccc(C3OC(C(=O)O)C(C(=O)O)O3)cc2)c(F)c1F.
What is the InChIKey of 2-[4-[2-(2,3-difluoro-4-propylphenyl)ethynyl]phenyl]-1,3-dioxolane-4,5-dicarboxylic acid?
The InChIKey is KIHROMLCMRKNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2O6/c1-2-3-13-10-11-14(17(24)16(13)23)7-4-12-5-8-15(9-6-12)22-29-18(20(25)26)19(30-22)21(27)28/h5-6,8-11,18-19,22H,2-3H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 2-[4-[2-(2,3-difluoro-4-propylphenyl)ethynyl]phenyl]-1,3-dioxolane-4,5-dicarboxylic acid?
2-[4-[2-(2,3-difluoro-4-propylphenyl)ethynyl]phenyl]-1,3-dioxolane-4,5-dicarboxylic acid has a molecular weight of 416.38 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2,3-difluoro-4-propylphenyl)ethynyl]phenyl]-1,3-dioxolane-4,5-dicarboxylic acid is sourced from PubChem (CID 67726826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).