[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl] (4-propylcyclohexyl) carbonate

C33H45FO3 — CID 70521886

IUPAC[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl] (4-propylcyclohexyl) carbonate
SMILESCCCCCC1CCC(c2ccc(-c3ccc(OC(=O)OC4CCC(CCC)CC4)cc3)c(F)c2)CC1
InChIInChI=1S/C33H45FO3/c1-3-5-6-8-25-9-13-26(14-10-25)28-17-22-31(32(34)23-28)27-15-20-30(21-16-27)37-33(35)36-29-18-11-24(7-4-2)12-19-29/h15-17,20-26,29H,3-14,18-19H2,1-2H3
InChIKeyXPWSKCXYFMYWIT-UHFFFAOYSA-N
MW508.72 g/mol
LogP10.22
Rot. Bonds10

About [4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl] (4-propylcyclohexyl) carbonate

[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl] (4-propylcyclohexyl) carbonate (PubChem CID 70521886) has the molecular formula C33H45FO3 and a molecular weight of 508.72 g/mol. Its IUPAC name is [4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl] (4-propylcyclohexyl) carbonate.

Molecular Properties

Compound Name[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl] (4-propylcyclohexyl) carbonate
PubChem CID70521886
Molecular FormulaC33H45FO3
Molecular Weight508.72 g/mol
Exact Mass508.34
IUPAC Name[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl] (4-propylcyclohexyl) carbonate
SMILESCCCCCC1CCC(c2ccc(-c3ccc(OC(=O)OC4CCC(CCC)CC4)cc3)c(F)c2)CC1
InChIInChI=1S/C33H45FO3/c1-3-5-6-8-25-9-13-26(14-10-25)28-17-22-31(32(34)23-28)27-15-20-30(21-16-27)37-33(35)36-29-18-11-24(7-4-2)12-19-29/h15-17,20-26,29H,3-14,18-19H2,1-2H3
InChIKeyXPWSKCXYFMYWIT-UHFFFAOYSA-N
XLogP10.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.72
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl] (4-propylcyclohexyl) carbonate?
The IUPAC name of [4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl] (4-propylcyclohexyl) carbonate (CID 70521886) is [4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl] (4-propylcyclohexyl) carbonate.
What is the SMILES notation for [4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl] (4-propylcyclohexyl) carbonate?
The canonical SMILES for [4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl] (4-propylcyclohexyl) carbonate is CCCCCC1CCC(c2ccc(-c3ccc(OC(=O)OC4CCC(CCC)CC4)cc3)c(F)c2)CC1.
What is the InChIKey of [4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl] (4-propylcyclohexyl) carbonate?
The InChIKey is XPWSKCXYFMYWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45FO3/c1-3-5-6-8-25-9-13-26(14-10-25)28-17-22-31(32(34)23-28)27-15-20-30(21-16-27)37-33(35)36-29-18-11-24(7-4-2)12-19-29/h15-17,20-26,29H,3-14,18-19H2,1-2H3.
What are the key properties of [4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl] (4-propylcyclohexyl) carbonate?
[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl] (4-propylcyclohexyl) carbonate has a molecular weight of 508.72 g/mol, XLogP of 10.22, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl] (4-propylcyclohexyl) carbonate is sourced from PubChem (CID 70521886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).