3-(1-adamantyl)-2,2-difluoro-3-(2-hydroxy-4-iodobenzoyl)oxypropanoic acid

C20H21F2IO5 — CID 156523230

IUPAC3-(1-adamantyl)-2,2-difluoro-3-(2-hydroxy-4-iodobenzoyl)oxypropanoic acid
SMILESO=C(OC(C12CC3CC(CC(C3)C1)C2)C(F)(F)C(=O)O)c1ccc(I)cc1O
InChIInChI=1S/C20H21F2IO5/c21-20(22,18(26)27)17(28-16(25)14-2-1-13(23)6-15(14)24)19-7-10-3-11(8-19)5-12(4-10)9-19/h1-2,6,10-12,17,24H,3-5,7-9H2,(H,26,27)
InChIKeyMSVCCUDAOXTZBM-UHFFFAOYSA-N
MW506.28 g/mol
LogP4.46
Rot. Bonds5

About 3-(1-adamantyl)-2,2-difluoro-3-(2-hydroxy-4-iodobenzoyl)oxypropanoic acid

3-(1-adamantyl)-2,2-difluoro-3-(2-hydroxy-4-iodobenzoyl)oxypropanoic acid (PubChem CID 156523230) has the molecular formula C20H21F2IO5 and a molecular weight of 506.28 g/mol. Its IUPAC name is 3-(1-adamantyl)-2,2-difluoro-3-(2-hydroxy-4-iodobenzoyl)oxypropanoic acid.

Molecular Properties

Compound Name3-(1-adamantyl)-2,2-difluoro-3-(2-hydroxy-4-iodobenzoyl)oxypropanoic acid
PubChem CID156523230
Molecular FormulaC20H21F2IO5
Molecular Weight506.28 g/mol
Exact Mass506.04
IUPAC Name3-(1-adamantyl)-2,2-difluoro-3-(2-hydroxy-4-iodobenzoyl)oxypropanoic acid
SMILESO=C(OC(C12CC3CC(CC(C3)C1)C2)C(F)(F)C(=O)O)c1ccc(I)cc1O
InChIInChI=1S/C20H21F2IO5/c21-20(22,18(26)27)17(28-16(25)14-2-1-13(23)6-15(14)24)19-7-10-3-11(8-19)5-12(4-10)9-19/h1-2,6,10-12,17,24H,3-5,7-9H2,(H,26,27)
InChIKeyMSVCCUDAOXTZBM-UHFFFAOYSA-N
XLogP4.46
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.28
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-2,2-difluoro-3-(2-hydroxy-4-iodobenzoyl)oxypropanoic acid?
The IUPAC name of 3-(1-adamantyl)-2,2-difluoro-3-(2-hydroxy-4-iodobenzoyl)oxypropanoic acid (CID 156523230) is 3-(1-adamantyl)-2,2-difluoro-3-(2-hydroxy-4-iodobenzoyl)oxypropanoic acid.
What is the SMILES notation for 3-(1-adamantyl)-2,2-difluoro-3-(2-hydroxy-4-iodobenzoyl)oxypropanoic acid?
The canonical SMILES for 3-(1-adamantyl)-2,2-difluoro-3-(2-hydroxy-4-iodobenzoyl)oxypropanoic acid is O=C(OC(C12CC3CC(CC(C3)C1)C2)C(F)(F)C(=O)O)c1ccc(I)cc1O.
What is the InChIKey of 3-(1-adamantyl)-2,2-difluoro-3-(2-hydroxy-4-iodobenzoyl)oxypropanoic acid?
The InChIKey is MSVCCUDAOXTZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2IO5/c21-20(22,18(26)27)17(28-16(25)14-2-1-13(23)6-15(14)24)19-7-10-3-11(8-19)5-12(4-10)9-19/h1-2,6,10-12,17,24H,3-5,7-9H2,(H,26,27).
What are the key properties of 3-(1-adamantyl)-2,2-difluoro-3-(2-hydroxy-4-iodobenzoyl)oxypropanoic acid?
3-(1-adamantyl)-2,2-difluoro-3-(2-hydroxy-4-iodobenzoyl)oxypropanoic acid has a molecular weight of 506.28 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-2,2-difluoro-3-(2-hydroxy-4-iodobenzoyl)oxypropanoic acid is sourced from PubChem (CID 156523230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).