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

C21H26F2O3 — CID 90161487

IUPAC[2,3-difluoro-4-[(E)-prop-1-enoxy]phenyl] 4-[(E)-pent-3-enyl]cyclohexane-1-carboxylate
SMILESC/C=C/CCC1CCC(C(=O)Oc2ccc(O/C=C/C)c(F)c2F)CC1
InChIInChI=1S/C21H26F2O3/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/h3-5,12-16H,6-11H2,1-2H3/b5-3+,14-4+
InChIKeyIMKBMARNSHDWRT-BTCBSJLRSA-N
MW364.43 g/mol
LogP5.95
Rot. Bonds7

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

[2,3-difluoro-4-[(E)-prop-1-enoxy]phenyl] 4-[(E)-pent-3-enyl]cyclohexane-1-carboxylate (PubChem CID 90161487) has the molecular formula C21H26F2O3 and a molecular weight of 364.43 g/mol. Its IUPAC name is [2,3-difluoro-4-[(E)-prop-1-enoxy]phenyl] 4-[(E)-pent-3-enyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2,3-difluoro-4-[(E)-prop-1-enoxy]phenyl] 4-[(E)-pent-3-enyl]cyclohexane-1-carboxylate
PubChem CID90161487
Molecular FormulaC21H26F2O3
Molecular Weight364.43 g/mol
Exact Mass364.19
IUPAC Name[2,3-difluoro-4-[(E)-prop-1-enoxy]phenyl] 4-[(E)-pent-3-enyl]cyclohexane-1-carboxylate
SMILESC/C=C/CCC1CCC(C(=O)Oc2ccc(O/C=C/C)c(F)c2F)CC1
InChIInChI=1S/C21H26F2O3/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/h3-5,12-16H,6-11H2,1-2H3/b5-3+,14-4+
InChIKeyIMKBMARNSHDWRT-BTCBSJLRSA-N
XLogP5.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.43
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2,3-difluoro-4-[(E)-prop-1-enoxy]phenyl] 4-pentylcyclohexane-1-carboxylate
CID 90161481
(4-cyano-2,3-difluorophenyl) 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate
CID 139869151
1-[2,3-difluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]phenyl]-2,3-difluoro-4-[(E)-prop-1-enoxy]benzene
CID 90161638
[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)-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
[5-fluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-[(E)-pent-3-enyl]cyclohexane-1-carboxylate
CID 139855254
(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
(2,3-difluoro-4-heptoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 19103478
(7-ethoxy-1,8,9,9,10,10-hexafluorophenanthren-2-yl) 4-but-3-enylcyclohexane-1-carboxylate
CID 88552692
(3-fluoro-4-methoxyphenyl) 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate
CID 139867092

Frequently Asked Questions

What is the IUPAC name of [2,3-difluoro-4-[(E)-prop-1-enoxy]phenyl] 4-[(E)-pent-3-enyl]cyclohexane-1-carboxylate?
The IUPAC name of [2,3-difluoro-4-[(E)-prop-1-enoxy]phenyl] 4-[(E)-pent-3-enyl]cyclohexane-1-carboxylate (CID 90161487) is [2,3-difluoro-4-[(E)-prop-1-enoxy]phenyl] 4-[(E)-pent-3-enyl]cyclohexane-1-carboxylate.
What is the SMILES notation for [2,3-difluoro-4-[(E)-prop-1-enoxy]phenyl] 4-[(E)-pent-3-enyl]cyclohexane-1-carboxylate?
The canonical SMILES for [2,3-difluoro-4-[(E)-prop-1-enoxy]phenyl] 4-[(E)-pent-3-enyl]cyclohexane-1-carboxylate is C/C=C/CCC1CCC(C(=O)Oc2ccc(O/C=C/C)c(F)c2F)CC1.
What is the InChIKey of [2,3-difluoro-4-[(E)-prop-1-enoxy]phenyl] 4-[(E)-pent-3-enyl]cyclohexane-1-carboxylate?
The InChIKey is IMKBMARNSHDWRT-BTCBSJLRSA-N. The full InChI is InChI=1S/C21H26F2O3/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/h3-5,12-16H,6-11H2,1-2H3/b5-3+,14-4+.
What are the key properties of [2,3-difluoro-4-[(E)-prop-1-enoxy]phenyl] 4-[(E)-pent-3-enyl]cyclohexane-1-carboxylate?
[2,3-difluoro-4-[(E)-prop-1-enoxy]phenyl] 4-[(E)-pent-3-enyl]cyclohexane-1-carboxylate has a molecular weight of 364.43 g/mol, XLogP of 5.95, 7 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-[(E)-pent-3-enyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 90161487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).