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

C35H49FO3 — CID 70520741

IUPAC[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl] (4-pentylcyclohexyl) carbonate
SMILESCCCCCC1CCC(OC(=O)Oc2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3F)cc2)CC1
InChIInChI=1S/C35H49FO3/c1-3-5-7-9-26-11-15-28(16-12-26)30-19-24-33(34(36)25-30)29-17-22-32(23-18-29)39-35(37)38-31-20-13-27(14-21-31)10-8-6-4-2/h17-19,22-28,31H,3-16,20-21H2,1-2H3
InChIKeyREMKVOQRXJNBOF-UHFFFAOYSA-N
MW536.77 g/mol
LogP11.00
Rot. Bonds12

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

[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl] (4-pentylcyclohexyl) carbonate (PubChem CID 70520741) has the molecular formula C35H49FO3 and a molecular weight of 536.77 g/mol. Its IUPAC name is [4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl] (4-pentylcyclohexyl) carbonate.

Molecular Properties

Compound Name[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl] (4-pentylcyclohexyl) carbonate
PubChem CID70520741
Molecular FormulaC35H49FO3
Molecular Weight536.77 g/mol
Exact Mass536.37
IUPAC Name[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl] (4-pentylcyclohexyl) carbonate
SMILESCCCCCC1CCC(OC(=O)Oc2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3F)cc2)CC1
InChIInChI=1S/C35H49FO3/c1-3-5-7-9-26-11-15-28(16-12-26)30-19-24-33(34(36)25-30)29-17-22-32(23-18-29)39-35(37)38-31-20-13-27(14-21-31)10-8-6-4-2/h17-19,22-28,31H,3-16,20-21H2,1-2H3
InChIKeyREMKVOQRXJNBOF-UHFFFAOYSA-N
XLogP11.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.77
LogP ≤ 511.00
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-pentylcyclohexyl) carbonate?
The IUPAC name of [4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl] (4-pentylcyclohexyl) carbonate (CID 70520741) is [4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl] (4-pentylcyclohexyl) carbonate.
What is the SMILES notation for [4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl] (4-pentylcyclohexyl) carbonate?
The canonical SMILES for [4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl] (4-pentylcyclohexyl) carbonate is CCCCCC1CCC(OC(=O)Oc2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3F)cc2)CC1.
What is the InChIKey of [4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl] (4-pentylcyclohexyl) carbonate?
The InChIKey is REMKVOQRXJNBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49FO3/c1-3-5-7-9-26-11-15-28(16-12-26)30-19-24-33(34(36)25-30)29-17-22-32(23-18-29)39-35(37)38-31-20-13-27(14-21-31)10-8-6-4-2/h17-19,22-28,31H,3-16,20-21H2,1-2H3.
What are the key properties of [4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl] (4-pentylcyclohexyl) carbonate?
[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl] (4-pentylcyclohexyl) carbonate has a molecular weight of 536.77 g/mol, XLogP of 11.00, 12 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-pentylcyclohexyl) carbonate is sourced from PubChem (CID 70520741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).