[2,3-difluoro-4-(4-nonylcyclohexanecarbonyl)oxyphenyl] 4-nonylcyclohexane-1-carboxylate

C38H60F2O4 — CID 19793037

IUPAC[2,3-difluoro-4-(4-nonylcyclohexanecarbonyl)oxyphenyl] 4-nonylcyclohexane-1-carboxylate
SMILESCCCCCCCCCC1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(CCCCCCCCC)CC3)c(F)c2F)CC1
InChIInChI=1S/C38H60F2O4/c1-3-5-7-9-11-13-15-17-29-19-23-31(24-20-29)37(41)43-33-27-28-34(36(40)35(33)39)44-38(42)32-25-21-30(22-26-32)18-16-14-12-10-8-6-4-2/h27-32H,3-26H2,1-2H3
InChIKeyKRZJAHGQRPHRFZ-UHFFFAOYSA-N
MW618.89 g/mol
LogP11.67
Rot. Bonds20

About [2,3-difluoro-4-(4-nonylcyclohexanecarbonyl)oxyphenyl] 4-nonylcyclohexane-1-carboxylate

[2,3-difluoro-4-(4-nonylcyclohexanecarbonyl)oxyphenyl] 4-nonylcyclohexane-1-carboxylate (PubChem CID 19793037) has the molecular formula C38H60F2O4 and a molecular weight of 618.89 g/mol. Its IUPAC name is [2,3-difluoro-4-(4-nonylcyclohexanecarbonyl)oxyphenyl] 4-nonylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2,3-difluoro-4-(4-nonylcyclohexanecarbonyl)oxyphenyl] 4-nonylcyclohexane-1-carboxylate
PubChem CID19793037
Molecular FormulaC38H60F2O4
Molecular Weight618.89 g/mol
Exact Mass618.45
IUPAC Name[2,3-difluoro-4-(4-nonylcyclohexanecarbonyl)oxyphenyl] 4-nonylcyclohexane-1-carboxylate
SMILESCCCCCCCCCC1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(CCCCCCCCC)CC3)c(F)c2F)CC1
InChIInChI=1S/C38H60F2O4/c1-3-5-7-9-11-13-15-17-29-19-23-31(24-20-29)37(41)43-33-27-28-34(36(40)35(33)39)44-38(42)32-25-21-30(22-26-32)18-16-14-12-10-8-6-4-2/h27-32H,3-26H2,1-2H3
InChIKeyKRZJAHGQRPHRFZ-UHFFFAOYSA-N
XLogP11.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.89
LogP ≤ 511.67
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

[4-(4-decylcyclohexanecarbonyl)oxy-2,3-difluorophenyl] 4-decylcyclohexane-1-carboxylate
CID 19792982
(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 [2,3-difluoro-4-(4-nonylcyclohexanecarbonyl)oxyphenyl] 4-nonylcyclohexane-1-carboxylate?
The IUPAC name of [2,3-difluoro-4-(4-nonylcyclohexanecarbonyl)oxyphenyl] 4-nonylcyclohexane-1-carboxylate (CID 19793037) is [2,3-difluoro-4-(4-nonylcyclohexanecarbonyl)oxyphenyl] 4-nonylcyclohexane-1-carboxylate.
What is the SMILES notation for [2,3-difluoro-4-(4-nonylcyclohexanecarbonyl)oxyphenyl] 4-nonylcyclohexane-1-carboxylate?
The canonical SMILES for [2,3-difluoro-4-(4-nonylcyclohexanecarbonyl)oxyphenyl] 4-nonylcyclohexane-1-carboxylate is CCCCCCCCCC1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(CCCCCCCCC)CC3)c(F)c2F)CC1.
What is the InChIKey of [2,3-difluoro-4-(4-nonylcyclohexanecarbonyl)oxyphenyl] 4-nonylcyclohexane-1-carboxylate?
The InChIKey is KRZJAHGQRPHRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H60F2O4/c1-3-5-7-9-11-13-15-17-29-19-23-31(24-20-29)37(41)43-33-27-28-34(36(40)35(33)39)44-38(42)32-25-21-30(22-26-32)18-16-14-12-10-8-6-4-2/h27-32H,3-26H2,1-2H3.
What are the key properties of [2,3-difluoro-4-(4-nonylcyclohexanecarbonyl)oxyphenyl] 4-nonylcyclohexane-1-carboxylate?
[2,3-difluoro-4-(4-nonylcyclohexanecarbonyl)oxyphenyl] 4-nonylcyclohexane-1-carboxylate has a molecular weight of 618.89 g/mol, XLogP of 11.67, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-difluoro-4-(4-nonylcyclohexanecarbonyl)oxyphenyl] 4-nonylcyclohexane-1-carboxylate is sourced from PubChem (CID 19793037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).