[4-(4-butoxy-3-fluorophenyl)-2,3-difluorophenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate

C34H45F3O3 — CID 88997781

IUPAC[4-(4-butoxy-3-fluorophenyl)-2,3-difluorophenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C2CCC(C(=O)Oc3ccc(-c4ccc(OCCCC)c(F)c4)c(F)c3F)CC2)CC1
InChIInChI=1S/C34H45F3O3/c1-3-5-7-8-23-9-11-24(12-10-23)25-13-15-26(16-14-25)34(38)40-31-20-18-28(32(36)33(31)37)27-17-19-30(29(35)22-27)39-21-6-4-2/h17-20,22-26H,3-16,21H2,1-2H3
InChIKeyDHJPYMILNLRCHL-UHFFFAOYSA-N
MW558.73 g/mol
LogP10.05
Rot. Bonds12

About [4-(4-butoxy-3-fluorophenyl)-2,3-difluorophenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate

[4-(4-butoxy-3-fluorophenyl)-2,3-difluorophenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 88997781) has the molecular formula C34H45F3O3 and a molecular weight of 558.73 g/mol. Its IUPAC name is [4-(4-butoxy-3-fluorophenyl)-2,3-difluorophenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(4-butoxy-3-fluorophenyl)-2,3-difluorophenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID88997781
Molecular FormulaC34H45F3O3
Molecular Weight558.73 g/mol
Exact Mass558.33
IUPAC Name[4-(4-butoxy-3-fluorophenyl)-2,3-difluorophenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C2CCC(C(=O)Oc3ccc(-c4ccc(OCCCC)c(F)c4)c(F)c3F)CC2)CC1
InChIInChI=1S/C34H45F3O3/c1-3-5-7-8-23-9-11-24(12-10-23)25-13-15-26(16-14-25)34(38)40-31-20-18-28(32(36)33(31)37)27-17-19-30(29(35)22-27)39-21-6-4-2/h17-20,22-26H,3-16,21H2,1-2H3
InChIKeyDHJPYMILNLRCHL-UHFFFAOYSA-N
XLogP10.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.73
LogP ≤ 510.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-(4-butoxy-3-fluorophenyl)-2,3-difluorophenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[4-(4-butoxy-3-fluorophenyl)-2,3-difluorophenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
CID 143777057
[4-(2,3-difluoro-4-octoxyphenyl)phenyl] 4-hexylcyclohexane-1-carboxylate
CID 19767216
(2,3-difluoro-4-heptoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 19103478
[4-(4-decylcyclohexanecarbonyl)oxy-2,3-difluorophenyl] 4-decylcyclohexane-1-carboxylate
CID 19792982
[2,3-difluoro-4-(4-nonylcyclohexanecarbonyl)oxyphenyl] 4-nonylcyclohexane-1-carboxylate
CID 19793037
(2,3-difluoro-4-pentoxyphenyl) 4-propylcyclohexane-1-carboxylate
CID 19103489
1-butoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene
CID 67737929
(4-cyano-2,3-difluorophenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23051994
[4-[4-(3,7-dimethyloctoxy)-3-fluorophenyl]-2-methylphenyl] 4-pentylcyclohexane-1-carboxylate
CID 58240516
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-nonoxybenzene
CID 67737967
[2,3-difluoro-4-(4-propylcyclohexyl)oxyphenyl] 4-pentylcyclohexane-1-carboxylate
CID 70398741
[4-(4-fluorophenyl)phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 14122067

Frequently Asked Questions

What is the IUPAC name of [4-(4-butoxy-3-fluorophenyl)-2,3-difluorophenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of [4-(4-butoxy-3-fluorophenyl)-2,3-difluorophenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate (CID 88997781) is [4-(4-butoxy-3-fluorophenyl)-2,3-difluorophenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [4-(4-butoxy-3-fluorophenyl)-2,3-difluorophenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for [4-(4-butoxy-3-fluorophenyl)-2,3-difluorophenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate is CCCCCC1CCC(C2CCC(C(=O)Oc3ccc(-c4ccc(OCCCC)c(F)c4)c(F)c3F)CC2)CC1.
What is the InChIKey of [4-(4-butoxy-3-fluorophenyl)-2,3-difluorophenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is DHJPYMILNLRCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45F3O3/c1-3-5-7-8-23-9-11-24(12-10-23)25-13-15-26(16-14-25)34(38)40-31-20-18-28(32(36)33(31)37)27-17-19-30(29(35)22-27)39-21-6-4-2/h17-20,22-26H,3-16,21H2,1-2H3.
What are the key properties of [4-(4-butoxy-3-fluorophenyl)-2,3-difluorophenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate?
[4-(4-butoxy-3-fluorophenyl)-2,3-difluorophenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 558.73 g/mol, XLogP of 10.05, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-butoxy-3-fluorophenyl)-2,3-difluorophenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 88997781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).