(4-cyclohexyl-1-propylcyclohexyl) (4-fluorophenyl) carbonate

C22H31FO3 — CID 23171371

IUPAC(4-cyclohexyl-1-propylcyclohexyl) (4-fluorophenyl) carbonate
SMILESCCCC1(OC(=O)Oc2ccc(F)cc2)CCC(C2CCCCC2)CC1
InChIInChI=1S/C22H31FO3/c1-2-14-22(26-21(24)25-20-10-8-19(23)9-11-20)15-12-18(13-16-22)17-6-4-3-5-7-17/h8-11,17-18H,2-7,12-16H2,1H3
InChIKeyJZMYFIZZJIWUSM-UHFFFAOYSA-N
MW362.49 g/mol
LogP6.65
Rot. Bonds5

About (4-cyclohexyl-1-propylcyclohexyl) (4-fluorophenyl) carbonate

(4-cyclohexyl-1-propylcyclohexyl) (4-fluorophenyl) carbonate (PubChem CID 23171371) has the molecular formula C22H31FO3 and a molecular weight of 362.49 g/mol. Its IUPAC name is (4-cyclohexyl-1-propylcyclohexyl) (4-fluorophenyl) carbonate.

Molecular Properties

Compound Name(4-cyclohexyl-1-propylcyclohexyl) (4-fluorophenyl) carbonate
PubChem CID23171371
Molecular FormulaC22H31FO3
Molecular Weight362.49 g/mol
Exact Mass362.23
IUPAC Name(4-cyclohexyl-1-propylcyclohexyl) (4-fluorophenyl) carbonate
SMILESCCCC1(OC(=O)Oc2ccc(F)cc2)CCC(C2CCCCC2)CC1
InChIInChI=1S/C22H31FO3/c1-2-14-22(26-21(24)25-20-10-8-19(23)9-11-20)15-12-18(13-16-22)17-6-4-3-5-7-17/h8-11,17-18H,2-7,12-16H2,1H3
InChIKeyJZMYFIZZJIWUSM-UHFFFAOYSA-N
XLogP6.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.49
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-cyclohexyl-1-propylcyclohexyl) (4-fluorophenyl) carbonate?
The IUPAC name of (4-cyclohexyl-1-propylcyclohexyl) (4-fluorophenyl) carbonate (CID 23171371) is (4-cyclohexyl-1-propylcyclohexyl) (4-fluorophenyl) carbonate.
What is the SMILES notation for (4-cyclohexyl-1-propylcyclohexyl) (4-fluorophenyl) carbonate?
The canonical SMILES for (4-cyclohexyl-1-propylcyclohexyl) (4-fluorophenyl) carbonate is CCCC1(OC(=O)Oc2ccc(F)cc2)CCC(C2CCCCC2)CC1.
What is the InChIKey of (4-cyclohexyl-1-propylcyclohexyl) (4-fluorophenyl) carbonate?
The InChIKey is JZMYFIZZJIWUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FO3/c1-2-14-22(26-21(24)25-20-10-8-19(23)9-11-20)15-12-18(13-16-22)17-6-4-3-5-7-17/h8-11,17-18H,2-7,12-16H2,1H3.
What are the key properties of (4-cyclohexyl-1-propylcyclohexyl) (4-fluorophenyl) carbonate?
(4-cyclohexyl-1-propylcyclohexyl) (4-fluorophenyl) carbonate has a molecular weight of 362.49 g/mol, XLogP of 6.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclohexyl-1-propylcyclohexyl) (4-fluorophenyl) carbonate is sourced from PubChem (CID 23171371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).