2-[(4-hydroxy-3-iodo-5-methylphenyl)methoxycarbonyl]cyclohexane-1-carboxylic acid

C16H19IO5 — CID 174247178

IUPAC2-[(4-hydroxy-3-iodo-5-methylphenyl)methoxycarbonyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(COC(=O)C2CCCCC2C(=O)O)cc(I)c1O
InChIInChI=1S/C16H19IO5/c1-9-6-10(7-13(17)14(9)18)8-22-16(21)12-5-3-2-4-11(12)15(19)20/h6-7,11-12,18H,2-5,8H2,1H3,(H,19,20)
InChIKeyNSHMAECPJYYRGO-UHFFFAOYSA-N
MW418.23 g/mol
LogP3.24
Rot. Bonds4

About 2-[(4-hydroxy-3-iodo-5-methylphenyl)methoxycarbonyl]cyclohexane-1-carboxylic acid

2-[(4-hydroxy-3-iodo-5-methylphenyl)methoxycarbonyl]cyclohexane-1-carboxylic acid (PubChem CID 174247178) has the molecular formula C16H19IO5 and a molecular weight of 418.23 g/mol. Its IUPAC name is 2-[(4-hydroxy-3-iodo-5-methylphenyl)methoxycarbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(4-hydroxy-3-iodo-5-methylphenyl)methoxycarbonyl]cyclohexane-1-carboxylic acid
PubChem CID174247178
Molecular FormulaC16H19IO5
Molecular Weight418.23 g/mol
Exact Mass418.03
IUPAC Name2-[(4-hydroxy-3-iodo-5-methylphenyl)methoxycarbonyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(COC(=O)C2CCCCC2C(=O)O)cc(I)c1O
InChIInChI=1S/C16H19IO5/c1-9-6-10(7-13(17)14(9)18)8-22-16(21)12-5-3-2-4-11(12)15(19)20/h6-7,11-12,18H,2-5,8H2,1H3,(H,19,20)
InChIKeyNSHMAECPJYYRGO-UHFFFAOYSA-N
XLogP3.24
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.23
LogP ≤ 53.24
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 2-[(4-hydroxy-3-iodo-5-methylphenyl)methoxycarbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(4-hydroxy-3-iodo-5-methylphenyl)methoxycarbonyl]cyclohexane-1-carboxylic acid (CID 174247178) is 2-[(4-hydroxy-3-iodo-5-methylphenyl)methoxycarbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(4-hydroxy-3-iodo-5-methylphenyl)methoxycarbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(4-hydroxy-3-iodo-5-methylphenyl)methoxycarbonyl]cyclohexane-1-carboxylic acid is Cc1cc(COC(=O)C2CCCCC2C(=O)O)cc(I)c1O.
What is the InChIKey of 2-[(4-hydroxy-3-iodo-5-methylphenyl)methoxycarbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is NSHMAECPJYYRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19IO5/c1-9-6-10(7-13(17)14(9)18)8-22-16(21)12-5-3-2-4-11(12)15(19)20/h6-7,11-12,18H,2-5,8H2,1H3,(H,19,20).
What are the key properties of 2-[(4-hydroxy-3-iodo-5-methylphenyl)methoxycarbonyl]cyclohexane-1-carboxylic acid?
2-[(4-hydroxy-3-iodo-5-methylphenyl)methoxycarbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 418.23 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-3-iodo-5-methylphenyl)methoxycarbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 174247178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).