ethyl 1-[2-(4-iodophenyl)ethyl]cyclohexane-1-carboxylate

C17H23IO2 — CID 147282892

IUPACethyl 1-[2-(4-iodophenyl)ethyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(CCc2ccc(I)cc2)CCCCC1
InChIInChI=1S/C17H23IO2/c1-2-20-16(19)17(11-4-3-5-12-17)13-10-14-6-8-15(18)9-7-14/h6-9H,2-5,10-13H2,1H3
InChIKeyCSQUOYRWKMAGIX-UHFFFAOYSA-N
MW386.27 g/mol
LogP4.74
Rot. Bonds5

About ethyl 1-[2-(4-iodophenyl)ethyl]cyclohexane-1-carboxylate

ethyl 1-[2-(4-iodophenyl)ethyl]cyclohexane-1-carboxylate (PubChem CID 147282892) has the molecular formula C17H23IO2 and a molecular weight of 386.27 g/mol. Its IUPAC name is ethyl 1-[2-(4-iodophenyl)ethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(4-iodophenyl)ethyl]cyclohexane-1-carboxylate
PubChem CID147282892
Molecular FormulaC17H23IO2
Molecular Weight386.27 g/mol
Exact Mass386.07
IUPAC Nameethyl 1-[2-(4-iodophenyl)ethyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(CCc2ccc(I)cc2)CCCCC1
InChIInChI=1S/C17H23IO2/c1-2-20-16(19)17(11-4-3-5-12-17)13-10-14-6-8-15(18)9-7-14/h6-9H,2-5,10-13H2,1H3
InChIKeyCSQUOYRWKMAGIX-UHFFFAOYSA-N
XLogP4.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.27
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(4-iodophenyl)ethyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-[2-(4-iodophenyl)ethyl]cyclohexane-1-carboxylate (CID 147282892) is ethyl 1-[2-(4-iodophenyl)ethyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-[2-(4-iodophenyl)ethyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-[2-(4-iodophenyl)ethyl]cyclohexane-1-carboxylate is CCOC(=O)C1(CCc2ccc(I)cc2)CCCCC1.
What is the InChIKey of ethyl 1-[2-(4-iodophenyl)ethyl]cyclohexane-1-carboxylate?
The InChIKey is CSQUOYRWKMAGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23IO2/c1-2-20-16(19)17(11-4-3-5-12-17)13-10-14-6-8-15(18)9-7-14/h6-9H,2-5,10-13H2,1H3.
What are the key properties of ethyl 1-[2-(4-iodophenyl)ethyl]cyclohexane-1-carboxylate?
ethyl 1-[2-(4-iodophenyl)ethyl]cyclohexane-1-carboxylate has a molecular weight of 386.27 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(4-iodophenyl)ethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 147282892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).