6-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]hexyl prop-2-enoate

C32H48F2O3 — CID 59937239

IUPAC6-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCOc1c(F)cc(C2CCC(C3CCC(CCCCC)CC3)CC2)cc1F
InChIInChI=1S/C32H48F2O3/c1-3-5-8-11-24-12-14-25(15-13-24)26-16-18-27(19-17-26)28-22-29(33)32(30(34)23-28)37-21-10-7-6-9-20-36-31(35)4-2/h4,22-27H,2-3,5-21H2,1H3
InChIKeyCOPULQCHJJKNRC-UHFFFAOYSA-N
MW518.73 g/mol
LogP9.29
Rot. Bonds15

About 6-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]hexyl prop-2-enoate

6-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]hexyl prop-2-enoate (PubChem CID 59937239) has the molecular formula C32H48F2O3 and a molecular weight of 518.73 g/mol. Its IUPAC name is 6-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]hexyl prop-2-enoate.

Molecular Properties

Compound Name6-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]hexyl prop-2-enoate
PubChem CID59937239
Molecular FormulaC32H48F2O3
Molecular Weight518.73 g/mol
Exact Mass518.36
IUPAC Name6-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCOc1c(F)cc(C2CCC(C3CCC(CCCCC)CC3)CC2)cc1F
InChIInChI=1S/C32H48F2O3/c1-3-5-8-11-24-12-14-25(15-13-24)26-16-18-27(19-17-26)28-22-29(33)32(30(34)23-28)37-21-10-7-6-9-20-36-31(35)4-2/h4,22-27H,2-3,5-21H2,1H3
InChIKeyCOPULQCHJJKNRC-UHFFFAOYSA-N
XLogP9.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.73
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]hexyl prop-2-enoate with MolForge

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Related Compounds

6-[4-(4-pentylcyclohexyl)phenoxy]hexyl prop-2-enoate
CID 21036152
3-[4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl]propyl prop-2-enoate
CID 59360278
[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl] acetate
CID 54042574
[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl] prop-2-enoate
CID 142707546
2-butyl-6-[4-(3,5-difluoro-4-prop-2-enoxyphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139870368
6-prop-2-enoyloxyhexyl 4-pentylcyclohexane-1-carboxylate
CID 126578276
2-[4-[4-[(E)-but-2-enoxy]-3,5-difluorophenyl]cyclohexyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867502
6-[4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl]hexyl 2-methylprop-2-enoate
CID 59360200
1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
CID 59247357
N-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-N-methylprop-2-enamide
CID 134244380
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate
CID 156734561
2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenol;octane
CID 145464110

Frequently Asked Questions

What is the IUPAC name of 6-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]hexyl prop-2-enoate?
The IUPAC name of 6-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]hexyl prop-2-enoate (CID 59937239) is 6-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]hexyl prop-2-enoate.
What is the SMILES notation for 6-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]hexyl prop-2-enoate?
The canonical SMILES for 6-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]hexyl prop-2-enoate is C=CC(=O)OCCCCCCOc1c(F)cc(C2CCC(C3CCC(CCCCC)CC3)CC2)cc1F.
What is the InChIKey of 6-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]hexyl prop-2-enoate?
The InChIKey is COPULQCHJJKNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48F2O3/c1-3-5-8-11-24-12-14-25(15-13-24)26-16-18-27(19-17-26)28-22-29(33)32(30(34)23-28)37-21-10-7-6-9-20-36-31(35)4-2/h4,22-27H,2-3,5-21H2,1H3.
What are the key properties of 6-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]hexyl prop-2-enoate?
6-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]hexyl prop-2-enoate has a molecular weight of 518.73 g/mol, XLogP of 9.29, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]hexyl prop-2-enoate is sourced from PubChem (CID 59937239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).