[1-(4-iodophenyl)cyclopentyl] 5-[(2R)-butan-2-yl]-2-hydroxybenzoate

C22H25IO3 — CID 170086962

IUPAC[1-(4-iodophenyl)cyclopentyl] 5-[(2R)-butan-2-yl]-2-hydroxybenzoate
SMILESCC[C@@H](C)c1ccc(O)c(C(=O)OC2(c3ccc(I)cc3)CCCC2)c1
InChIInChI=1S/C22H25IO3/c1-3-15(2)16-6-11-20(24)19(14-16)21(25)26-22(12-4-5-13-22)17-7-9-18(23)10-8-17/h6-11,14-15,24H,3-5,12-13H2,1-2H3/t15-/m1/s1
InChIKeyUMOAFFFGPHKIHO-OAHLLOKOSA-N
MW464.34 g/mol
LogP6.14
Rot. Bonds5

About [1-(4-iodophenyl)cyclopentyl] 5-[(2R)-butan-2-yl]-2-hydroxybenzoate

[1-(4-iodophenyl)cyclopentyl] 5-[(2R)-butan-2-yl]-2-hydroxybenzoate (PubChem CID 170086962) has the molecular formula C22H25IO3 and a molecular weight of 464.34 g/mol. Its IUPAC name is [1-(4-iodophenyl)cyclopentyl] 5-[(2R)-butan-2-yl]-2-hydroxybenzoate.

Molecular Properties

Compound Name[1-(4-iodophenyl)cyclopentyl] 5-[(2R)-butan-2-yl]-2-hydroxybenzoate
PubChem CID170086962
Molecular FormulaC22H25IO3
Molecular Weight464.34 g/mol
Exact Mass464.08
IUPAC Name[1-(4-iodophenyl)cyclopentyl] 5-[(2R)-butan-2-yl]-2-hydroxybenzoate
SMILESCC[C@@H](C)c1ccc(O)c(C(=O)OC2(c3ccc(I)cc3)CCCC2)c1
InChIInChI=1S/C22H25IO3/c1-3-15(2)16-6-11-20(24)19(14-16)21(25)26-22(12-4-5-13-22)17-7-9-18(23)10-8-17/h6-11,14-15,24H,3-5,12-13H2,1-2H3/t15-/m1/s1
InChIKeyUMOAFFFGPHKIHO-OAHLLOKOSA-N
XLogP6.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.34
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [1-(4-iodophenyl)cyclopentyl] 5-[(2R)-butan-2-yl]-2-hydroxybenzoate with MolForge

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

Launch Full Analysis

Related Compounds

[1-(4-fluorophenyl)cyclopentyl] 5-ethenyl-2-hydroxybenzoate
CID 164974517
cyclohex-2-en-1-yl 5-butan-2-yl-2-hydroxybenzoate
CID 170137479
(1-methylcyclopentyl) 3-butan-2-ylbenzoate
CID 59409248
4-butan-2-yl-2-methoxyphenol;methane
CID 158403359
4-butan-2-yl-2-hydroxybenzoic acid
CID 54169876
(1-ethylcyclopentyl) 4-butan-2-yl-1-hydroxynaphthalene-2-carboxylate
CID 164739121
ethyl 2-amino-5-butan-2-ylbenzoate
CID 60836112
5-butan-2-yl-2-(4-butan-2-yl-2-hydroxyphenyl)phenol
CID 66659271
2-hydroxy-5-iodo-N-(1-methylcyclobutyl)benzamide
CID 103525844
ethyl 1-(4-iodophenyl)cyclopentane-1-carboxylate
CID 142504179
2-(1-phenylcyclohexyl)oxycarbonylbenzoic acid
CID 69101523
methyl 4-butan-2-yl-2-methoxybenzoate
CID 123894176

Frequently Asked Questions

What is the IUPAC name of [1-(4-iodophenyl)cyclopentyl] 5-[(2R)-butan-2-yl]-2-hydroxybenzoate?
The IUPAC name of [1-(4-iodophenyl)cyclopentyl] 5-[(2R)-butan-2-yl]-2-hydroxybenzoate (CID 170086962) is [1-(4-iodophenyl)cyclopentyl] 5-[(2R)-butan-2-yl]-2-hydroxybenzoate.
What is the SMILES notation for [1-(4-iodophenyl)cyclopentyl] 5-[(2R)-butan-2-yl]-2-hydroxybenzoate?
The canonical SMILES for [1-(4-iodophenyl)cyclopentyl] 5-[(2R)-butan-2-yl]-2-hydroxybenzoate is CC[C@@H](C)c1ccc(O)c(C(=O)OC2(c3ccc(I)cc3)CCCC2)c1.
What is the InChIKey of [1-(4-iodophenyl)cyclopentyl] 5-[(2R)-butan-2-yl]-2-hydroxybenzoate?
The InChIKey is UMOAFFFGPHKIHO-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H25IO3/c1-3-15(2)16-6-11-20(24)19(14-16)21(25)26-22(12-4-5-13-22)17-7-9-18(23)10-8-17/h6-11,14-15,24H,3-5,12-13H2,1-2H3/t15-/m1/s1.
What are the key properties of [1-(4-iodophenyl)cyclopentyl] 5-[(2R)-butan-2-yl]-2-hydroxybenzoate?
[1-(4-iodophenyl)cyclopentyl] 5-[(2R)-butan-2-yl]-2-hydroxybenzoate has a molecular weight of 464.34 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-iodophenyl)cyclopentyl] 5-[(2R)-butan-2-yl]-2-hydroxybenzoate is sourced from PubChem (CID 170086962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).