(2,3-difluoro-4-methoxyphenyl) 4-[6-(4-ethenylcyclohexyl)oxan-3-yl]cyclohexane-1-carboxylate

C27H36F2O4 — CID 154607400

IUPAC(2,3-difluoro-4-methoxyphenyl) 4-[6-(4-ethenylcyclohexyl)oxan-3-yl]cyclohexane-1-carboxylate
SMILESC=CC1CCC(C2CCC(C3CCC(C(=O)Oc4ccc(OC)c(F)c4F)CC3)CO2)CC1
InChIInChI=1S/C27H36F2O4/c1-3-17-4-6-19(7-5-17)22-13-12-21(16-32-22)18-8-10-20(11-9-18)27(30)33-24-15-14-23(31-2)25(28)26(24)29/h3,14-15,17-22H,1,4-13,16H2,2H3
InChIKeyKNQKICXHLVBMSV-UHFFFAOYSA-N
MW462.58 g/mol
LogP6.47
Rot. Bonds6

About (2,3-difluoro-4-methoxyphenyl) 4-[6-(4-ethenylcyclohexyl)oxan-3-yl]cyclohexane-1-carboxylate

(2,3-difluoro-4-methoxyphenyl) 4-[6-(4-ethenylcyclohexyl)oxan-3-yl]cyclohexane-1-carboxylate (PubChem CID 154607400) has the molecular formula C27H36F2O4 and a molecular weight of 462.58 g/mol. Its IUPAC name is (2,3-difluoro-4-methoxyphenyl) 4-[6-(4-ethenylcyclohexyl)oxan-3-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2,3-difluoro-4-methoxyphenyl) 4-[6-(4-ethenylcyclohexyl)oxan-3-yl]cyclohexane-1-carboxylate
PubChem CID154607400
Molecular FormulaC27H36F2O4
Molecular Weight462.58 g/mol
Exact Mass462.26
IUPAC Name(2,3-difluoro-4-methoxyphenyl) 4-[6-(4-ethenylcyclohexyl)oxan-3-yl]cyclohexane-1-carboxylate
SMILESC=CC1CCC(C2CCC(C3CCC(C(=O)Oc4ccc(OC)c(F)c4F)CC3)CO2)CC1
InChIInChI=1S/C27H36F2O4/c1-3-17-4-6-19(7-5-17)22-13-12-21(16-32-22)18-8-10-20(11-9-18)27(30)33-24-15-14-23(31-2)25(28)26(24)29/h3,14-15,17-22H,1,4-13,16H2,2H3
InChIKeyKNQKICXHLVBMSV-UHFFFAOYSA-N
XLogP6.47
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.58
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,3-difluoro-4-methoxyphenyl) 4-[6-(4-ethenylcyclohexyl)oxan-3-yl]cyclohexane-1-carboxylate?
The IUPAC name of (2,3-difluoro-4-methoxyphenyl) 4-[6-(4-ethenylcyclohexyl)oxan-3-yl]cyclohexane-1-carboxylate (CID 154607400) is (2,3-difluoro-4-methoxyphenyl) 4-[6-(4-ethenylcyclohexyl)oxan-3-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for (2,3-difluoro-4-methoxyphenyl) 4-[6-(4-ethenylcyclohexyl)oxan-3-yl]cyclohexane-1-carboxylate?
The canonical SMILES for (2,3-difluoro-4-methoxyphenyl) 4-[6-(4-ethenylcyclohexyl)oxan-3-yl]cyclohexane-1-carboxylate is C=CC1CCC(C2CCC(C3CCC(C(=O)Oc4ccc(OC)c(F)c4F)CC3)CO2)CC1.
What is the InChIKey of (2,3-difluoro-4-methoxyphenyl) 4-[6-(4-ethenylcyclohexyl)oxan-3-yl]cyclohexane-1-carboxylate?
The InChIKey is KNQKICXHLVBMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F2O4/c1-3-17-4-6-19(7-5-17)22-13-12-21(16-32-22)18-8-10-20(11-9-18)27(30)33-24-15-14-23(31-2)25(28)26(24)29/h3,14-15,17-22H,1,4-13,16H2,2H3.
What are the key properties of (2,3-difluoro-4-methoxyphenyl) 4-[6-(4-ethenylcyclohexyl)oxan-3-yl]cyclohexane-1-carboxylate?
(2,3-difluoro-4-methoxyphenyl) 4-[6-(4-ethenylcyclohexyl)oxan-3-yl]cyclohexane-1-carboxylate has a molecular weight of 462.58 g/mol, XLogP of 6.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-difluoro-4-methoxyphenyl) 4-[6-(4-ethenylcyclohexyl)oxan-3-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 154607400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).