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

C27H46F2O3 — CID 143889638

IUPAC5-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)methoxy]-2-(4-pentylcyclohexyl)oxane;propane
SMILESCCC.CCCCCC1CCC(C2CCC(OCC3=C(F)C(F)=C(OC)CC3)CO2)CC1
InChIInChI=1S/C24H38F2O3.C3H8/c1-3-4-5-6-17-7-9-18(10-8-17)21-14-12-20(16-29-21)28-15-19-11-13-22(27-2)24(26)23(19)25;1-3-2/h17-18,20-21H,3-16H2,1-2H3;3H2,1-2H3
InChIKeyGJOMLJQYVCEFHF-UHFFFAOYSA-N
MW456.66 g/mol
LogP8.20
Rot. Bonds9

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

5-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)methoxy]-2-(4-pentylcyclohexyl)oxane;propane (PubChem CID 143889638) has the molecular formula C27H46F2O3 and a molecular weight of 456.66 g/mol. Its IUPAC name is 5-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)methoxy]-2-(4-pentylcyclohexyl)oxane;propane.

Molecular Properties

Compound Name5-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)methoxy]-2-(4-pentylcyclohexyl)oxane;propane
PubChem CID143889638
Molecular FormulaC27H46F2O3
Molecular Weight456.66 g/mol
Exact Mass456.34
IUPAC Name5-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)methoxy]-2-(4-pentylcyclohexyl)oxane;propane
SMILESCCC.CCCCCC1CCC(C2CCC(OCC3=C(F)C(F)=C(OC)CC3)CO2)CC1
InChIInChI=1S/C24H38F2O3.C3H8/c1-3-4-5-6-17-7-9-18(10-8-17)21-14-12-20(16-29-21)28-15-19-11-13-22(27-2)24(26)23(19)25;1-3-2/h17-18,20-21H,3-16H2,1-2H3;3H2,1-2H3
InChIKeyGJOMLJQYVCEFHF-UHFFFAOYSA-N
XLogP8.20
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.66
LogP ≤ 58.20
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-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-2-(4-pentylcyclohexyl)oxane
CID 143889289
5-ethoxy-2-(4-pentylcyclohexyl)oxane
CID 58620552
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
2-butyl-5-[4-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]cyclohexyl]oxane;ethane
CID 143889664
(5S)-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-5-(4-pentylcyclohexyl)oxane
CID 67957680
2-(4-methoxycyclohexyl)-5-[2-(4-propylcyclohexyl)ethyl]oxane
CID 58620720
5-(4-ethoxy-2,3-difluorophenyl)-2-[6-(4-pentylcyclohexyl)oxan-3-yl]-1,3-dioxane
CID 67968478
[4-(5-pentyloxan-2-yl)cyclohexyl] 3-hydroxy-2,2-dimethylpropanoate
CID 166645711
1-octyl-4-(4-octylcyclohexyl)cyclohexane
CID 19850385
1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 54222388
1-nonyl-4-(4-nonylcyclohexyl)cyclohexane
CID 19850464

Frequently Asked Questions

What is the IUPAC name of 5-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)methoxy]-2-(4-pentylcyclohexyl)oxane;propane?
The IUPAC name of 5-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)methoxy]-2-(4-pentylcyclohexyl)oxane;propane (CID 143889638) is 5-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)methoxy]-2-(4-pentylcyclohexyl)oxane;propane.
What is the SMILES notation for 5-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)methoxy]-2-(4-pentylcyclohexyl)oxane;propane?
The canonical SMILES for 5-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)methoxy]-2-(4-pentylcyclohexyl)oxane;propane is CCC.CCCCCC1CCC(C2CCC(OCC3=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)methoxy]-2-(4-pentylcyclohexyl)oxane;propane?
The InChIKey is GJOMLJQYVCEFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38F2O3.C3H8/c1-3-4-5-6-17-7-9-18(10-8-17)21-14-12-20(16-29-21)28-15-19-11-13-22(27-2)24(26)23(19)25;1-3-2/h17-18,20-21H,3-16H2,1-2H3;3H2,1-2H3.
What are the key properties of 5-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)methoxy]-2-(4-pentylcyclohexyl)oxane;propane?
5-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)methoxy]-2-(4-pentylcyclohexyl)oxane;propane has a molecular weight of 456.66 g/mol, XLogP of 8.20, 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)methoxy]-2-(4-pentylcyclohexyl)oxane;propane is sourced from PubChem (CID 143889638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).