[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-iodobenzoate

C21H21IO3 — CID 4673675

IUPAC[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-iodobenzoate
SMILESO=C(COC(=O)c1cccc(I)c1)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C21H21IO3/c22-19-8-4-7-18(13-19)21(24)25-14-20(23)17-11-9-16(10-12-17)15-5-2-1-3-6-15/h4,7-13,15H,1-3,5-6,14H2
InChIKeyHQIAXBCRAHSZCR-UHFFFAOYSA-N
MW448.30 g/mol
LogP5.38
Rot. Bonds5

About [2-(4-cyclohexylphenyl)-2-oxoethyl] 3-iodobenzoate

[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-iodobenzoate (PubChem CID 4673675) has the molecular formula C21H21IO3 and a molecular weight of 448.30 g/mol. Its IUPAC name is [2-(4-cyclohexylphenyl)-2-oxoethyl] 3-iodobenzoate.

Molecular Properties

Compound Name[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-iodobenzoate
PubChem CID4673675
Molecular FormulaC21H21IO3
Molecular Weight448.30 g/mol
Exact Mass448.05
IUPAC Name[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-iodobenzoate
SMILESO=C(COC(=O)c1cccc(I)c1)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C21H21IO3/c22-19-8-4-7-18(13-19)21(24)25-14-20(23)17-11-9-16(10-12-17)15-5-2-1-3-6-15/h4,7-13,15H,1-3,5-6,14H2
InChIKeyHQIAXBCRAHSZCR-UHFFFAOYSA-N
XLogP5.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.30
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-chlorobenzoate
CID 1327389
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-acetamidobenzoate
CID 18206257
[2-(4-cyclohexylphenyl)-2-oxoethyl] quinoxaline-6-carboxylate
CID 7676785
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 3997884
[2-(4-cyclohexylphenyl)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 18230047
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 23936818
[2-(4-cyclohexylphenyl)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 3985070
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate
CID 23991253
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate
CID 4672573
[2-(4-cyclohexylphenyl)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 7042563
[2-(4-cyclohexylphenyl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228513
[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 18289518

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyclohexylphenyl)-2-oxoethyl] 3-iodobenzoate?
The IUPAC name of [2-(4-cyclohexylphenyl)-2-oxoethyl] 3-iodobenzoate (CID 4673675) is [2-(4-cyclohexylphenyl)-2-oxoethyl] 3-iodobenzoate.
What is the SMILES notation for [2-(4-cyclohexylphenyl)-2-oxoethyl] 3-iodobenzoate?
The canonical SMILES for [2-(4-cyclohexylphenyl)-2-oxoethyl] 3-iodobenzoate is O=C(COC(=O)c1cccc(I)c1)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of [2-(4-cyclohexylphenyl)-2-oxoethyl] 3-iodobenzoate?
The InChIKey is HQIAXBCRAHSZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21IO3/c22-19-8-4-7-18(13-19)21(24)25-14-20(23)17-11-9-16(10-12-17)15-5-2-1-3-6-15/h4,7-13,15H,1-3,5-6,14H2.
What are the key properties of [2-(4-cyclohexylphenyl)-2-oxoethyl] 3-iodobenzoate?
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-iodobenzoate has a molecular weight of 448.30 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyclohexylphenyl)-2-oxoethyl] 3-iodobenzoate is sourced from PubChem (CID 4673675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).