3-cyclopentyl-2,2-difluoro-3-(2,3,5-triiodobenzoyl)oxypropanoic acid

C15H13F2I3O4 — CID 162771756

IUPAC3-cyclopentyl-2,2-difluoro-3-(2,3,5-triiodobenzoyl)oxypropanoic acid
SMILESO=C(OC(C1CCCC1)C(F)(F)C(=O)O)c1cc(I)cc(I)c1I
InChIInChI=1S/C15H13F2I3O4/c16-15(17,14(22)23)12(7-3-1-2-4-7)24-13(21)9-5-8(18)6-10(19)11(9)20/h5-7,12H,1-4H2,(H,22,23)
InChIKeyLDOKZLWDPYBXFO-UHFFFAOYSA-N
MW675.97 g/mol
LogP4.94
Rot. Bonds5

About 3-cyclopentyl-2,2-difluoro-3-(2,3,5-triiodobenzoyl)oxypropanoic acid

3-cyclopentyl-2,2-difluoro-3-(2,3,5-triiodobenzoyl)oxypropanoic acid (PubChem CID 162771756) has the molecular formula C15H13F2I3O4 and a molecular weight of 675.97 g/mol. Its IUPAC name is 3-cyclopentyl-2,2-difluoro-3-(2,3,5-triiodobenzoyl)oxypropanoic acid.

Molecular Properties

Compound Name3-cyclopentyl-2,2-difluoro-3-(2,3,5-triiodobenzoyl)oxypropanoic acid
PubChem CID162771756
Molecular FormulaC15H13F2I3O4
Molecular Weight675.97 g/mol
Exact Mass675.79
IUPAC Name3-cyclopentyl-2,2-difluoro-3-(2,3,5-triiodobenzoyl)oxypropanoic acid
SMILESO=C(OC(C1CCCC1)C(F)(F)C(=O)O)c1cc(I)cc(I)c1I
InChIInChI=1S/C15H13F2I3O4/c16-15(17,14(22)23)12(7-3-1-2-4-7)24-13(21)9-5-8(18)6-10(19)11(9)20/h5-7,12H,1-4H2,(H,22,23)
InChIKeyLDOKZLWDPYBXFO-UHFFFAOYSA-N
XLogP4.94
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.97
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 3-cyclopentyl-2,2-difluoro-3-(2,3,5-triiodobenzoyl)oxypropanoic 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 3-cyclopentyl-2,2-difluoro-3-(2,3,5-triiodobenzoyl)oxypropanoic acid?
The IUPAC name of 3-cyclopentyl-2,2-difluoro-3-(2,3,5-triiodobenzoyl)oxypropanoic acid (CID 162771756) is 3-cyclopentyl-2,2-difluoro-3-(2,3,5-triiodobenzoyl)oxypropanoic acid.
What is the SMILES notation for 3-cyclopentyl-2,2-difluoro-3-(2,3,5-triiodobenzoyl)oxypropanoic acid?
The canonical SMILES for 3-cyclopentyl-2,2-difluoro-3-(2,3,5-triiodobenzoyl)oxypropanoic acid is O=C(OC(C1CCCC1)C(F)(F)C(=O)O)c1cc(I)cc(I)c1I.
What is the InChIKey of 3-cyclopentyl-2,2-difluoro-3-(2,3,5-triiodobenzoyl)oxypropanoic acid?
The InChIKey is LDOKZLWDPYBXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2I3O4/c16-15(17,14(22)23)12(7-3-1-2-4-7)24-13(21)9-5-8(18)6-10(19)11(9)20/h5-7,12H,1-4H2,(H,22,23).
What are the key properties of 3-cyclopentyl-2,2-difluoro-3-(2,3,5-triiodobenzoyl)oxypropanoic acid?
3-cyclopentyl-2,2-difluoro-3-(2,3,5-triiodobenzoyl)oxypropanoic acid has a molecular weight of 675.97 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-2,2-difluoro-3-(2,3,5-triiodobenzoyl)oxypropanoic acid is sourced from PubChem (CID 162771756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).