2-[4-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]cyclohexyl]-5-ethyloxane;ethane

C23H38F2O3 — CID 143889633

IUPAC2-[4-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]cyclohexyl]-5-ethyloxane;ethane
SMILESCC.CCC1CCC(C2CCC(COC3=C(F)C(F)=C(OC)CC3)CC2)OC1
InChIInChI=1S/C21H32F2O3.C2H6/c1-3-14-6-9-17(25-12-14)16-7-4-15(5-8-16)13-26-19-11-10-18(24-2)20(22)21(19)23;1-2/h14-17H,3-13H2,1-2H3;1-2H3
InChIKeyBZMFAXWFKIXLNN-UHFFFAOYSA-N
MW400.55 g/mol
LogP6.84
Rot. Bonds6

About 2-[4-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]cyclohexyl]-5-ethyloxane;ethane

2-[4-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]cyclohexyl]-5-ethyloxane;ethane (PubChem CID 143889633) has the molecular formula C23H38F2O3 and a molecular weight of 400.55 g/mol. Its IUPAC name is 2-[4-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]cyclohexyl]-5-ethyloxane;ethane.

Molecular Properties

Compound Name2-[4-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]cyclohexyl]-5-ethyloxane;ethane
PubChem CID143889633
Molecular FormulaC23H38F2O3
Molecular Weight400.55 g/mol
Exact Mass400.28
IUPAC Name2-[4-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]cyclohexyl]-5-ethyloxane;ethane
SMILESCC.CCC1CCC(C2CCC(COC3=C(F)C(F)=C(OC)CC3)CC2)OC1
InChIInChI=1S/C21H32F2O3.C2H6/c1-3-14-6-9-17(25-12-14)16-7-4-15(5-8-16)13-26-19-11-10-18(24-2)20(22)21(19)23;1-2/h14-17H,3-13H2,1-2H3;1-2H3
InChIKeyBZMFAXWFKIXLNN-UHFFFAOYSA-N
XLogP6.84
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.55
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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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
5-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-2-(4-pentylcyclohexyl)oxane
CID 143889289
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
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
(2R,5S)-5-propyl-2-[4-(trifluoromethyl)cyclohexyl]oxane
CID 102407968
5-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]-2-(4-propylcyclohexyl)oxane
CID 58535630
[4-(5-propyloxan-2-yl)cyclohexyl]boronic acid
CID 140501060
2-(4-ethylcyclohexyl)-5-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]oxane;propane
CID 143889501
5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]butyl]-2-(4-ethylcyclohexyl)oxane
CID 20599964
5-[(E)-but-1-enyl]-2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]oxane
CID 58021332

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]cyclohexyl]-5-ethyloxane;ethane?
The IUPAC name of 2-[4-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]cyclohexyl]-5-ethyloxane;ethane (CID 143889633) is 2-[4-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]cyclohexyl]-5-ethyloxane;ethane.
What is the SMILES notation for 2-[4-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]cyclohexyl]-5-ethyloxane;ethane?
The canonical SMILES for 2-[4-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]cyclohexyl]-5-ethyloxane;ethane is CC.CCC1CCC(C2CCC(COC3=C(F)C(F)=C(OC)CC3)CC2)OC1.
What is the InChIKey of 2-[4-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]cyclohexyl]-5-ethyloxane;ethane?
The InChIKey is BZMFAXWFKIXLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F2O3.C2H6/c1-3-14-6-9-17(25-12-14)16-7-4-15(5-8-16)13-26-19-11-10-18(24-2)20(22)21(19)23;1-2/h14-17H,3-13H2,1-2H3;1-2H3.
What are the key properties of 2-[4-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]cyclohexyl]-5-ethyloxane;ethane?
2-[4-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]cyclohexyl]-5-ethyloxane;ethane has a molecular weight of 400.55 g/mol, XLogP of 6.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]cyclohexyl]-5-ethyloxane;ethane is sourced from PubChem (CID 143889633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).