(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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Related Compounds

Cyclohexanecarboxylic acid, 4-pentyl-, 4-ethoxyphenyl ester
CID 105551
Cyclohexanecarboxylic acid, 4-butyl-, 4-methoxyphenyl ester, trans-
CID 580035
4-Methoxyphenyl trans-4-pentylcyclohexanoate
CID 105460
4-Methoxyphenyl 4-propylcyclohexanecarboxylate
CID 106715
4-Ethoxyphenyl trans-4-propylcyclohexanecarboxylate
CID 106716
(2S,3R)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-methylpropanoic acid
CID 134465732
(3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propanoic acid
CID 134465785
(2R,3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-methylpropanoic acid
CID 134465794
Cyclohexanecarboxylic acid, 4-butyl-, 4-ethoxyphenyl ester, trans-
CID 105459
4-(Hexyloxy)phenyl 4-butylcyclohexanecarboxylate
CID 606557
(2R,3R)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-methylpropanoic acid
CID 134465730
sodium (2S,3R)-3-cyclopropyl-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate
CID 145957609

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).