3-cyclopentyl-2,2-difluoro-3-(4-iodobenzoyl)oxypropanoate

C15H14F2IO4- — CID 171407127

IUPAC3-cyclopentyl-2,2-difluoro-3-(4-iodobenzoyl)oxypropanoate
SMILESO=C(OC(C1CCCC1)C(F)(F)C(=O)[O-])c1ccc(I)cc1
InChIInChI=1S/C15H15F2IO4/c16-15(17,14(20)21)12(9-3-1-2-4-9)22-13(19)10-5-7-11(18)8-6-10/h5-9,12H,1-4H2,(H,20,21)/p-1
InChIKeyPFPCTFXLIITEIC-UHFFFAOYSA-M
MW423.17 g/mol
LogP2.39
Rot. Bonds5

About 3-cyclopentyl-2,2-difluoro-3-(4-iodobenzoyl)oxypropanoate

3-cyclopentyl-2,2-difluoro-3-(4-iodobenzoyl)oxypropanoate (PubChem CID 171407127) has the molecular formula C15H14F2IO4- and a molecular weight of 423.17 g/mol. Its IUPAC name is 3-cyclopentyl-2,2-difluoro-3-(4-iodobenzoyl)oxypropanoate.

Molecular Properties

Compound Name3-cyclopentyl-2,2-difluoro-3-(4-iodobenzoyl)oxypropanoate
PubChem CID171407127
Molecular FormulaC15H14F2IO4-
Molecular Weight423.17 g/mol
Exact Mass422.99
IUPAC Name3-cyclopentyl-2,2-difluoro-3-(4-iodobenzoyl)oxypropanoate
SMILESO=C(OC(C1CCCC1)C(F)(F)C(=O)[O-])c1ccc(I)cc1
InChIInChI=1S/C15H15F2IO4/c16-15(17,14(20)21)12(9-3-1-2-4-9)22-13(19)10-5-7-11(18)8-6-10/h5-9,12H,1-4H2,(H,20,21)/p-1
InChIKeyPFPCTFXLIITEIC-UHFFFAOYSA-M
XLogP2.39
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.17
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-cyclohexyl-2,2-difluoro-3-[4-(1-methylcyclopentyl)oxybenzoyl]oxypropanoate
CID 156684892
3-cyclohexyl-2,2-difluoro-3-[4-(1-methylcyclopentyl)oxycarbonyloxybenzoyl]oxypropanoate
CID 156684679
3-cyclohexyl-2,2-difluoro-3-[4-[(2-methyl-2-adamantyl)oxycarbonyloxy]benzoyl]oxypropanoate
CID 156684822
3-cyclopentyl-2,2-difluoro-3-(2,3,5-triiodobenzoyl)oxypropanoic acid
CID 162771756
[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-iodobenzoate
CID 46790669
3-cyclohexyl-2,2-difluoro-3-methylsulfonyloxypropanoate
CID 164747691
[4-(1-cyclohexyl-2,2,2-trifluoroethoxy)carbonylphenyl] 4-(4-octoxyphenyl)benzoate
CID 139614882
3-(3,5-diiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoate
CID 170533688
3-[4-(2-cyclopentylpropan-2-yloxycarbonyloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate
CID 156684711
[(1S)-1-cyclopentylethyl] 4-nitrobenzoate
CID 163238968
3-cyclohexyl-2-fluoro-3-(2-hydroxy-3-iodo-5-methylbenzoyl)oxy-2-methylpropanoic acid
CID 156523047
3-cyclohexyl-2,2-difluoro-3-hydroxypropanoate
CID 164746791

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-2,2-difluoro-3-(4-iodobenzoyl)oxypropanoate?
The IUPAC name of 3-cyclopentyl-2,2-difluoro-3-(4-iodobenzoyl)oxypropanoate (CID 171407127) is 3-cyclopentyl-2,2-difluoro-3-(4-iodobenzoyl)oxypropanoate.
What is the SMILES notation for 3-cyclopentyl-2,2-difluoro-3-(4-iodobenzoyl)oxypropanoate?
The canonical SMILES for 3-cyclopentyl-2,2-difluoro-3-(4-iodobenzoyl)oxypropanoate is O=C(OC(C1CCCC1)C(F)(F)C(=O)[O-])c1ccc(I)cc1.
What is the InChIKey of 3-cyclopentyl-2,2-difluoro-3-(4-iodobenzoyl)oxypropanoate?
The InChIKey is PFPCTFXLIITEIC-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H15F2IO4/c16-15(17,14(20)21)12(9-3-1-2-4-9)22-13(19)10-5-7-11(18)8-6-10/h5-9,12H,1-4H2,(H,20,21)/p-1.
What are the key properties of 3-cyclopentyl-2,2-difluoro-3-(4-iodobenzoyl)oxypropanoate?
3-cyclopentyl-2,2-difluoro-3-(4-iodobenzoyl)oxypropanoate has a molecular weight of 423.17 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-2,2-difluoro-3-(4-iodobenzoyl)oxypropanoate is sourced from PubChem (CID 171407127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).