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

C24H38F2O3 — CID 143889289

IUPAC5-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-2-(4-pentylcyclohexyl)oxane
SMILESCCCCCC1CCC(C2CCC(COC3=C(F)C(F)=C(OC)CC3)CO2)CC1
InChIInChI=1S/C24H38F2O3/c1-3-4-5-6-17-7-10-19(11-8-17)20-12-9-18(15-28-20)16-29-22-14-13-21(27-2)23(25)24(22)26/h17-20H,3-16H2,1-2H3
InChIKeyFKTKSQYIOSNJJP-UHFFFAOYSA-N
MW412.56 g/mol
LogP6.99
Rot. Bonds9

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

5-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-2-(4-pentylcyclohexyl)oxane (PubChem CID 143889289) has the molecular formula C24H38F2O3 and a molecular weight of 412.56 g/mol. Its IUPAC name is 5-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-2-(4-pentylcyclohexyl)oxane.

Molecular Properties

Compound Name5-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-2-(4-pentylcyclohexyl)oxane
PubChem CID143889289
Molecular FormulaC24H38F2O3
Molecular Weight412.56 g/mol
Exact Mass412.28
IUPAC Name5-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-2-(4-pentylcyclohexyl)oxane
SMILESCCCCCC1CCC(C2CCC(COC3=C(F)C(F)=C(OC)CC3)CO2)CC1
InChIInChI=1S/C24H38F2O3/c1-3-4-5-6-17-7-10-19(11-8-17)20-12-9-18(15-28-20)16-29-22-14-13-21(27-2)23(25)24(22)26/h17-20H,3-16H2,1-2H3
InChIKeyFKTKSQYIOSNJJP-UHFFFAOYSA-N
XLogP6.99
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.56
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-butyl-2-[4-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]cyclohexyl]oxane
CID 143889645
2-[4-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]cyclohexyl]-5-ethyloxane;ethane
CID 143889633
5-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)methoxy]-2-(4-pentylcyclohexyl)oxane;propane
CID 143889638
2-butyl-5-[4-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]cyclohexyl]oxane;ethane
CID 143889664
5-ethoxy-2-(4-pentylcyclohexyl)oxane
CID 58620552
(5S)-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-5-(4-pentylcyclohexyl)oxane
CID 67957680
2-butyl-5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]oxymethyl]oxane
CID 143889254
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
2,3-difluoro-1-methoxy-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]benzene
CID 19792983
5-butyl-2-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]oxane
CID 143889656
2-[5-(4-ethoxy-2,3-difluorophenyl)oxan-2-yl]-5-(4-pentylcyclohexyl)oxane
CID 67968441

Frequently Asked Questions

What is the IUPAC name of 5-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-2-(4-pentylcyclohexyl)oxane?
The IUPAC name of 5-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-2-(4-pentylcyclohexyl)oxane (CID 143889289) is 5-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-2-(4-pentylcyclohexyl)oxane.
What is the SMILES notation for 5-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-2-(4-pentylcyclohexyl)oxane?
The canonical SMILES for 5-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-2-(4-pentylcyclohexyl)oxane is CCCCCC1CCC(C2CCC(COC3=C(F)C(F)=C(OC)CC3)CO2)CC1.
What is the InChIKey of 5-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-2-(4-pentylcyclohexyl)oxane?
The InChIKey is FKTKSQYIOSNJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38F2O3/c1-3-4-5-6-17-7-10-19(11-8-17)20-12-9-18(15-28-20)16-29-22-14-13-21(27-2)23(25)24(22)26/h17-20H,3-16H2,1-2H3.
What are the key properties of 5-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-2-(4-pentylcyclohexyl)oxane?
5-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-2-(4-pentylcyclohexyl)oxane has a molecular weight of 412.56 g/mol, XLogP of 6.99, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-2-(4-pentylcyclohexyl)oxane is sourced from PubChem (CID 143889289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).