(4-cyclohexyloxycarbonylcyclohexyl) 4-(2-phenylethynyl)benzoate

C28H30O4 — CID 20724292

IUPAC(4-cyclohexyloxycarbonylcyclohexyl) 4-(2-phenylethynyl)benzoate
SMILESO=C(OC1CCC(C(=O)OC2CCCCC2)CC1)c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C28H30O4/c29-27(23-15-13-22(14-16-23)12-11-21-7-3-1-4-8-21)32-26-19-17-24(18-20-26)28(30)31-25-9-5-2-6-10-25/h1,3-4,7-8,13-16,24-26H,2,5-6,9-10,17-20H2
InChIKeyKICGOKNEDNGXQD-UHFFFAOYSA-N
MW430.54 g/mol
LogP5.68
Rot. Bonds4

About (4-cyclohexyloxycarbonylcyclohexyl) 4-(2-phenylethynyl)benzoate

(4-cyclohexyloxycarbonylcyclohexyl) 4-(2-phenylethynyl)benzoate (PubChem CID 20724292) has the molecular formula C28H30O4 and a molecular weight of 430.54 g/mol. Its IUPAC name is (4-cyclohexyloxycarbonylcyclohexyl) 4-(2-phenylethynyl)benzoate.

Molecular Properties

Compound Name(4-cyclohexyloxycarbonylcyclohexyl) 4-(2-phenylethynyl)benzoate
PubChem CID20724292
Molecular FormulaC28H30O4
Molecular Weight430.54 g/mol
Exact Mass430.21
IUPAC Name(4-cyclohexyloxycarbonylcyclohexyl) 4-(2-phenylethynyl)benzoate
SMILESO=C(OC1CCC(C(=O)OC2CCCCC2)CC1)c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C28H30O4/c29-27(23-15-13-22(14-16-23)12-11-21-7-3-1-4-8-21)32-26-19-17-24(18-20-26)28(30)31-25-9-5-2-6-10-25/h1,3-4,7-8,13-16,24-26H,2,5-6,9-10,17-20H2
InChIKeyKICGOKNEDNGXQD-UHFFFAOYSA-N
XLogP5.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.54
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-cyclohexylcyclohexyl) benzoate
CID 20686453
(3-methoxycarbonylcyclopentyl) benzoate
CID 135191852
[4-(4-phenylphenoxy)carbonylcyclohexyl] 4-phenylbenzoate
CID 20724277
[4-(cyclohexyloxymethoxy)phenyl] 4-(2-phenylethynyl)benzoate
CID 20724299
2-phenylethynyl cyclopropanecarboxylate
CID 133064152
cyclopentyl 4-fluorobenzoate
CID 579482
4-cyclohexyloxycarbonylcyclohexane-1-carboxylic acid
CID 23444122
cyclooctyl cyclooctanecarboxylate
CID 57160377
[4-(cyclohexanecarbonyloxy)cyclohexyl] cyclohexanecarboxylate
CID 118132173
phenyl 4-[2-(4-cyclohexylphenyl)ethynyl]benzoate
CID 20724451
[4-[2-[4-(cyclohexyloxymethoxy)cyclohexyl]ethyl]cyclohexyl] benzoate
CID 20724189
cyclopentyl 4-(cyanomethyl)benzoate
CID 82179698

Frequently Asked Questions

What is the IUPAC name of (4-cyclohexyloxycarbonylcyclohexyl) 4-(2-phenylethynyl)benzoate?
The IUPAC name of (4-cyclohexyloxycarbonylcyclohexyl) 4-(2-phenylethynyl)benzoate (CID 20724292) is (4-cyclohexyloxycarbonylcyclohexyl) 4-(2-phenylethynyl)benzoate.
What is the SMILES notation for (4-cyclohexyloxycarbonylcyclohexyl) 4-(2-phenylethynyl)benzoate?
The canonical SMILES for (4-cyclohexyloxycarbonylcyclohexyl) 4-(2-phenylethynyl)benzoate is O=C(OC1CCC(C(=O)OC2CCCCC2)CC1)c1ccc(C#Cc2ccccc2)cc1.
What is the InChIKey of (4-cyclohexyloxycarbonylcyclohexyl) 4-(2-phenylethynyl)benzoate?
The InChIKey is KICGOKNEDNGXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O4/c29-27(23-15-13-22(14-16-23)12-11-21-7-3-1-4-8-21)32-26-19-17-24(18-20-26)28(30)31-25-9-5-2-6-10-25/h1,3-4,7-8,13-16,24-26H,2,5-6,9-10,17-20H2.
What are the key properties of (4-cyclohexyloxycarbonylcyclohexyl) 4-(2-phenylethynyl)benzoate?
(4-cyclohexyloxycarbonylcyclohexyl) 4-(2-phenylethynyl)benzoate has a molecular weight of 430.54 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclohexyloxycarbonylcyclohexyl) 4-(2-phenylethynyl)benzoate is sourced from PubChem (CID 20724292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).