[4-(4-decylcyclohexanecarbonyl)oxy-2,3-difluorophenyl] 4-decylcyclohexane-1-carboxylate

C40H64F2O4 — CID 19792982

IUPAC[4-(4-decylcyclohexanecarbonyl)oxy-2,3-difluorophenyl] 4-decylcyclohexane-1-carboxylate
SMILESCCCCCCCCCCC1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(CCCCCCCCCC)CC3)c(F)c2F)CC1
InChIInChI=1S/C40H64F2O4/c1-3-5-7-9-11-13-15-17-19-31-21-25-33(26-22-31)39(43)45-35-29-30-36(38(42)37(35)41)46-40(44)34-27-23-32(24-28-34)20-18-16-14-12-10-8-6-4-2/h29-34H,3-28H2,1-2H3
InChIKeyRGSRRGFXQSBPBD-UHFFFAOYSA-N
MW646.94 g/mol
LogP12.45
Rot. Bonds22

About [4-(4-decylcyclohexanecarbonyl)oxy-2,3-difluorophenyl] 4-decylcyclohexane-1-carboxylate

[4-(4-decylcyclohexanecarbonyl)oxy-2,3-difluorophenyl] 4-decylcyclohexane-1-carboxylate (PubChem CID 19792982) has the molecular formula C40H64F2O4 and a molecular weight of 646.94 g/mol. Its IUPAC name is [4-(4-decylcyclohexanecarbonyl)oxy-2,3-difluorophenyl] 4-decylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(4-decylcyclohexanecarbonyl)oxy-2,3-difluorophenyl] 4-decylcyclohexane-1-carboxylate
PubChem CID19792982
Molecular FormulaC40H64F2O4
Molecular Weight646.94 g/mol
Exact Mass646.48
IUPAC Name[4-(4-decylcyclohexanecarbonyl)oxy-2,3-difluorophenyl] 4-decylcyclohexane-1-carboxylate
SMILESCCCCCCCCCCC1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(CCCCCCCCCC)CC3)c(F)c2F)CC1
InChIInChI=1S/C40H64F2O4/c1-3-5-7-9-11-13-15-17-19-31-21-25-33(26-22-31)39(43)45-35-29-30-36(38(42)37(35)41)46-40(44)34-27-23-32(24-28-34)20-18-16-14-12-10-8-6-4-2/h29-34H,3-28H2,1-2H3
InChIKeyRGSRRGFXQSBPBD-UHFFFAOYSA-N
XLogP12.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.94
LogP ≤ 512.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2,3-difluoro-4-(4-nonylcyclohexanecarbonyl)oxyphenyl] 4-nonylcyclohexane-1-carboxylate
CID 19793037
(2,3-difluoro-4-heptoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 19103478
[2,3-difluoro-4-(4-propylcyclohexyl)oxyphenyl] 4-pentylcyclohexane-1-carboxylate
CID 70398741
(2,3-difluoro-4-pentylphenyl) 4-octylcyclohexane-1-carboxylate
CID 19103628
[2,3-difluoro-4-[(E)-prop-1-enoxy]phenyl] 4-pentylcyclohexane-1-carboxylate
CID 90161481
(2,3-difluoro-4-pentoxyphenyl) 4-propylcyclohexane-1-carboxylate
CID 19103489
(4-cyano-2,3-difluorophenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23051994
(4-ethoxy-2,3-difluorophenyl) 4-butylcyclohexane-1-carboxylate;(4-ethoxy-2,3-difluorophenyl) 4-ethylcyclohexane-1-carboxylate
CID 158417917
[2,3-difluoro-4-[(4-pentylcyclohexyl)methylsulfanyl]phenyl] 4-methylcyclohexane-1-carboxylate
CID 58299365
[2,3-difluoro-4-(4-propylcyclohexyl)oxyphenyl] 4-pentylcyclohexane-1-carboxylate;N,N-dimethylpyridin-4-amine
CID 70398740
(3,4,5-trifluorophenyl) 4-heptylcyclohexane-1-carboxylate
CID 18646075
(4-cyano-2,3-difluorophenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
CID 23052130

Frequently Asked Questions

What is the IUPAC name of [4-(4-decylcyclohexanecarbonyl)oxy-2,3-difluorophenyl] 4-decylcyclohexane-1-carboxylate?
The IUPAC name of [4-(4-decylcyclohexanecarbonyl)oxy-2,3-difluorophenyl] 4-decylcyclohexane-1-carboxylate (CID 19792982) is [4-(4-decylcyclohexanecarbonyl)oxy-2,3-difluorophenyl] 4-decylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-(4-decylcyclohexanecarbonyl)oxy-2,3-difluorophenyl] 4-decylcyclohexane-1-carboxylate?
The canonical SMILES for [4-(4-decylcyclohexanecarbonyl)oxy-2,3-difluorophenyl] 4-decylcyclohexane-1-carboxylate is CCCCCCCCCCC1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(CCCCCCCCCC)CC3)c(F)c2F)CC1.
What is the InChIKey of [4-(4-decylcyclohexanecarbonyl)oxy-2,3-difluorophenyl] 4-decylcyclohexane-1-carboxylate?
The InChIKey is RGSRRGFXQSBPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H64F2O4/c1-3-5-7-9-11-13-15-17-19-31-21-25-33(26-22-31)39(43)45-35-29-30-36(38(42)37(35)41)46-40(44)34-27-23-32(24-28-34)20-18-16-14-12-10-8-6-4-2/h29-34H,3-28H2,1-2H3.
What are the key properties of [4-(4-decylcyclohexanecarbonyl)oxy-2,3-difluorophenyl] 4-decylcyclohexane-1-carboxylate?
[4-(4-decylcyclohexanecarbonyl)oxy-2,3-difluorophenyl] 4-decylcyclohexane-1-carboxylate has a molecular weight of 646.94 g/mol, XLogP of 12.45, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-decylcyclohexanecarbonyl)oxy-2,3-difluorophenyl] 4-decylcyclohexane-1-carboxylate is sourced from PubChem (CID 19792982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).