5-butyl-2-[4-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]cyclohexyl]oxane

C23H36F2O3 — CID 143889645

IUPAC5-butyl-2-[4-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]cyclohexyl]oxane
SMILESCCCCC1CCC(C2CCC(COC3=C(F)C(F)=C(OC)CC3)CC2)OC1
InChIInChI=1S/C23H36F2O3/c1-3-4-5-16-8-11-19(27-14-16)18-9-6-17(7-10-18)15-28-21-13-12-20(26-2)22(24)23(21)25/h16-19H,3-15H2,1-2H3
InChIKeyKKURVARNXQKNRE-UHFFFAOYSA-N
MW398.53 g/mol
LogP6.60
Rot. Bonds8

About 5-butyl-2-[4-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]cyclohexyl]oxane

5-butyl-2-[4-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]cyclohexyl]oxane (PubChem CID 143889645) has the molecular formula C23H36F2O3 and a molecular weight of 398.53 g/mol. Its IUPAC name is 5-butyl-2-[4-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]cyclohexyl]oxane.

Molecular Properties

Compound Name5-butyl-2-[4-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]cyclohexyl]oxane
PubChem CID143889645
Molecular FormulaC23H36F2O3
Molecular Weight398.53 g/mol
Exact Mass398.26
IUPAC Name5-butyl-2-[4-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]cyclohexyl]oxane
SMILESCCCCC1CCC(C2CCC(COC3=C(F)C(F)=C(OC)CC3)CC2)OC1
InChIInChI=1S/C23H36F2O3/c1-3-4-5-16-8-11-19(27-14-16)18-9-6-17(7-10-18)15-28-21-13-12-20(26-2)22(24)23(21)25/h16-19H,3-15H2,1-2H3
InChIKeyKKURVARNXQKNRE-UHFFFAOYSA-N
XLogP6.60
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.53
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-butyl-2-[4-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]cyclohexyl]oxane with MolForge

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Related Compounds

5-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-2-(4-pentylcyclohexyl)oxane
CID 143889289
2-[4-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]cyclohexyl]-5-ethyloxane;ethane
CID 143889633
2-butyl-5-[4-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]cyclohexyl]oxane;ethane
CID 143889664
5-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)methoxy]-2-(4-pentylcyclohexyl)oxane;propane
CID 143889638
5-butyl-2-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]oxane
CID 143889656
2-butyl-5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]oxymethyl]oxane
CID 143889254
2-(4-methoxycyclohexyl)-5-[2-(4-propylcyclohexyl)ethyl]oxane
CID 58620720
5-ethoxy-2-(4-pentylcyclohexyl)oxane
CID 58620552
(5S)-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-5-(4-pentylcyclohexyl)oxane
CID 67957680
(2R,5S)-5-propyl-2-[4-(trifluoromethyl)cyclohexyl]oxane
CID 102407968
5-(4-ethoxy-2,3-difluorophenyl)-2-[6-(4-pentylcyclohexyl)oxan-3-yl]-1,3-dioxane
CID 67968478
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-pentyloxane;molecular hydrogen
CID 161263731

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-[4-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]cyclohexyl]oxane?
The IUPAC name of 5-butyl-2-[4-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]cyclohexyl]oxane (CID 143889645) is 5-butyl-2-[4-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]cyclohexyl]oxane.
What is the SMILES notation for 5-butyl-2-[4-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]cyclohexyl]oxane?
The canonical SMILES for 5-butyl-2-[4-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]cyclohexyl]oxane is CCCCC1CCC(C2CCC(COC3=C(F)C(F)=C(OC)CC3)CC2)OC1.
What is the InChIKey of 5-butyl-2-[4-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]cyclohexyl]oxane?
The InChIKey is KKURVARNXQKNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36F2O3/c1-3-4-5-16-8-11-19(27-14-16)18-9-6-17(7-10-18)15-28-21-13-12-20(26-2)22(24)23(21)25/h16-19H,3-15H2,1-2H3.
What are the key properties of 5-butyl-2-[4-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]cyclohexyl]oxane?
5-butyl-2-[4-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]cyclohexyl]oxane has a molecular weight of 398.53 g/mol, XLogP of 6.60, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-[4-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]cyclohexyl]oxane is sourced from PubChem (CID 143889645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).