[2,3-difluoro-4-[(E)-prop-1-enoxy]phenyl] 4-pentylcyclohexane-1-carboxylate

C21H28F2O3 — CID 90161481

IUPAC[2,3-difluoro-4-[(E)-prop-1-enoxy]phenyl] 4-pentylcyclohexane-1-carboxylate
SMILESC/C=C/Oc1ccc(OC(=O)C2CCC(CCCCC)CC2)c(F)c1F
InChIInChI=1S/C21H28F2O3/c1-3-5-6-7-15-8-10-16(11-9-15)21(24)26-18-13-12-17(25-14-4-2)19(22)20(18)23/h4,12-16H,3,5-11H2,1-2H3/b14-4+
InChIKeyJBXUKLPKVYLVRD-LNKIKWGQSA-N
MW366.45 g/mol
LogP6.17
Rot. Bonds8

About [2,3-difluoro-4-[(E)-prop-1-enoxy]phenyl] 4-pentylcyclohexane-1-carboxylate

[2,3-difluoro-4-[(E)-prop-1-enoxy]phenyl] 4-pentylcyclohexane-1-carboxylate (PubChem CID 90161481) has the molecular formula C21H28F2O3 and a molecular weight of 366.45 g/mol. Its IUPAC name is [2,3-difluoro-4-[(E)-prop-1-enoxy]phenyl] 4-pentylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2,3-difluoro-4-[(E)-prop-1-enoxy]phenyl] 4-pentylcyclohexane-1-carboxylate
PubChem CID90161481
Molecular FormulaC21H28F2O3
Molecular Weight366.45 g/mol
Exact Mass366.20
IUPAC Name[2,3-difluoro-4-[(E)-prop-1-enoxy]phenyl] 4-pentylcyclohexane-1-carboxylate
SMILESC/C=C/Oc1ccc(OC(=O)C2CCC(CCCCC)CC2)c(F)c1F
InChIInChI=1S/C21H28F2O3/c1-3-5-6-7-15-8-10-16(11-9-15)21(24)26-18-13-12-17(25-14-4-2)19(22)20(18)23/h4,12-16H,3,5-11H2,1-2H3/b14-4+
InChIKeyJBXUKLPKVYLVRD-LNKIKWGQSA-N
XLogP6.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.45
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-(4-nonylcyclohexanecarbonyl)oxyphenyl] 4-nonylcyclohexane-1-carboxylate
CID 19793037
[2,3-difluoro-4-[(E)-prop-1-enoxy]phenyl] 4-[(E)-pent-3-enyl]cyclohexane-1-carboxylate
CID 90161487
(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-pentoxyphenyl) 4-propylcyclohexane-1-carboxylate
CID 19103489
(4-ethoxy-2,3-difluorophenyl) 4-butylcyclohexane-1-carboxylate;(4-ethoxy-2,3-difluorophenyl) 4-ethylcyclohexane-1-carboxylate
CID 158417917
(4-cyano-2,3-difluorophenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23051994
[2,3-difluoro-4-[(4-pentylcyclohexyl)methylsulfanyl]phenyl] 4-methylcyclohexane-1-carboxylate
CID 58299365
[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl] 4-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139867433
[4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorophenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 19776135

Frequently Asked Questions

What is the IUPAC name of [2,3-difluoro-4-[(E)-prop-1-enoxy]phenyl] 4-pentylcyclohexane-1-carboxylate?
The IUPAC name of [2,3-difluoro-4-[(E)-prop-1-enoxy]phenyl] 4-pentylcyclohexane-1-carboxylate (CID 90161481) is [2,3-difluoro-4-[(E)-prop-1-enoxy]phenyl] 4-pentylcyclohexane-1-carboxylate.
What is the SMILES notation for [2,3-difluoro-4-[(E)-prop-1-enoxy]phenyl] 4-pentylcyclohexane-1-carboxylate?
The canonical SMILES for [2,3-difluoro-4-[(E)-prop-1-enoxy]phenyl] 4-pentylcyclohexane-1-carboxylate is C/C=C/Oc1ccc(OC(=O)C2CCC(CCCCC)CC2)c(F)c1F.
What is the InChIKey of [2,3-difluoro-4-[(E)-prop-1-enoxy]phenyl] 4-pentylcyclohexane-1-carboxylate?
The InChIKey is JBXUKLPKVYLVRD-LNKIKWGQSA-N. The full InChI is InChI=1S/C21H28F2O3/c1-3-5-6-7-15-8-10-16(11-9-15)21(24)26-18-13-12-17(25-14-4-2)19(22)20(18)23/h4,12-16H,3,5-11H2,1-2H3/b14-4+.
What are the key properties of [2,3-difluoro-4-[(E)-prop-1-enoxy]phenyl] 4-pentylcyclohexane-1-carboxylate?
[2,3-difluoro-4-[(E)-prop-1-enoxy]phenyl] 4-pentylcyclohexane-1-carboxylate has a molecular weight of 366.45 g/mol, XLogP of 6.17, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-difluoro-4-[(E)-prop-1-enoxy]phenyl] 4-pentylcyclohexane-1-carboxylate is sourced from PubChem (CID 90161481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).