3-cyclohexyl-2-fluoro-3-(2-hydroxy-3-iodo-5-methylbenzoyl)oxy-2-methylpropanoic acid

C18H22FIO5 — CID 156523047

IUPAC3-cyclohexyl-2-fluoro-3-(2-hydroxy-3-iodo-5-methylbenzoyl)oxy-2-methylpropanoic acid
SMILESCc1cc(I)c(O)c(C(=O)OC(C2CCCCC2)C(C)(F)C(=O)O)c1
InChIInChI=1S/C18H22FIO5/c1-10-8-12(14(21)13(20)9-10)16(22)25-15(18(2,19)17(23)24)11-6-4-3-5-7-11/h8-9,11,15,21H,3-7H2,1-2H3,(H,23,24)
InChIKeyCNSHKTHGRNEJBO-UHFFFAOYSA-N
MW464.27 g/mol
LogP4.22
Rot. Bonds5

About 3-cyclohexyl-2-fluoro-3-(2-hydroxy-3-iodo-5-methylbenzoyl)oxy-2-methylpropanoic acid

3-cyclohexyl-2-fluoro-3-(2-hydroxy-3-iodo-5-methylbenzoyl)oxy-2-methylpropanoic acid (PubChem CID 156523047) has the molecular formula C18H22FIO5 and a molecular weight of 464.27 g/mol. Its IUPAC name is 3-cyclohexyl-2-fluoro-3-(2-hydroxy-3-iodo-5-methylbenzoyl)oxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-cyclohexyl-2-fluoro-3-(2-hydroxy-3-iodo-5-methylbenzoyl)oxy-2-methylpropanoic acid
PubChem CID156523047
Molecular FormulaC18H22FIO5
Molecular Weight464.27 g/mol
Exact Mass464.05
IUPAC Name3-cyclohexyl-2-fluoro-3-(2-hydroxy-3-iodo-5-methylbenzoyl)oxy-2-methylpropanoic acid
SMILESCc1cc(I)c(O)c(C(=O)OC(C2CCCCC2)C(C)(F)C(=O)O)c1
InChIInChI=1S/C18H22FIO5/c1-10-8-12(14(21)13(20)9-10)16(22)25-15(18(2,19)17(23)24)11-6-4-3-5-7-11/h8-9,11,15,21H,3-7H2,1-2H3,(H,23,24)
InChIKeyCNSHKTHGRNEJBO-UHFFFAOYSA-N
XLogP4.22
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.27
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-3-(2-hydroxy-3-iodo-5-methylbenzoyl)oxy-2-methylpropanoic acid
CID 156523088
3-cyclopentyl-2,2-difluoro-3-(2,3,5-triiodobenzoyl)oxypropanoic acid
CID 162771756
1-(2-hydroxy-3-iodo-5-methylphenyl)ethanone
CID 15495651
3-cyclopentyl-2,2-difluoro-3-(4-iodobenzoyl)oxypropanoate
CID 171407127
3-cyclohexyl-2,2-difluoro-3-[2-(1-methylcyclohexyl)oxycarbonylbenzoyl]oxypropanoate
CID 156684943
3-(cyclohexanecarbonyloxy)-3-cyclohexyl-2,2-difluoropropanoic acid
CID 164746616
2,6-diiodo-4-methylphenol
CID 4541084
2-[(3-tert-butyl-2-hydroxy-5-methylphenyl)-cyclohexylmethyl]-4-methyl-6-prop-1-en-2-ylphenol
CID 89141539
3-tert-butyl-2-hydroxy-5-methylbenzoic acid
CID 3736139
2-cycloheptyl-2-(3,5-dimethylphenyl)acetic acid
CID 82932329
3-cyclohexyl-2,2-difluoro-3-[4-(1-methylcyclopentyl)oxybenzoyl]oxypropanoate
CID 156684892
3-(4-tert-butylbenzoyl)oxy-2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid
CID 156523144

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-fluoro-3-(2-hydroxy-3-iodo-5-methylbenzoyl)oxy-2-methylpropanoic acid?
The IUPAC name of 3-cyclohexyl-2-fluoro-3-(2-hydroxy-3-iodo-5-methylbenzoyl)oxy-2-methylpropanoic acid (CID 156523047) is 3-cyclohexyl-2-fluoro-3-(2-hydroxy-3-iodo-5-methylbenzoyl)oxy-2-methylpropanoic acid.
What is the SMILES notation for 3-cyclohexyl-2-fluoro-3-(2-hydroxy-3-iodo-5-methylbenzoyl)oxy-2-methylpropanoic acid?
The canonical SMILES for 3-cyclohexyl-2-fluoro-3-(2-hydroxy-3-iodo-5-methylbenzoyl)oxy-2-methylpropanoic acid is Cc1cc(I)c(O)c(C(=O)OC(C2CCCCC2)C(C)(F)C(=O)O)c1.
What is the InChIKey of 3-cyclohexyl-2-fluoro-3-(2-hydroxy-3-iodo-5-methylbenzoyl)oxy-2-methylpropanoic acid?
The InChIKey is CNSHKTHGRNEJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FIO5/c1-10-8-12(14(21)13(20)9-10)16(22)25-15(18(2,19)17(23)24)11-6-4-3-5-7-11/h8-9,11,15,21H,3-7H2,1-2H3,(H,23,24).
What are the key properties of 3-cyclohexyl-2-fluoro-3-(2-hydroxy-3-iodo-5-methylbenzoyl)oxy-2-methylpropanoic acid?
3-cyclohexyl-2-fluoro-3-(2-hydroxy-3-iodo-5-methylbenzoyl)oxy-2-methylpropanoic acid has a molecular weight of 464.27 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-fluoro-3-(2-hydroxy-3-iodo-5-methylbenzoyl)oxy-2-methylpropanoic acid is sourced from PubChem (CID 156523047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).