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

C25H42F2O3 — CID 143889664

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

2-butyl-5-[4-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]cyclohexyl]oxane;ethane (PubChem CID 143889664) has the molecular formula C25H42F2O3 and a molecular weight of 428.60 g/mol. Its IUPAC name is 2-butyl-5-[4-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]cyclohexyl]oxane;ethane.

Molecular Properties

• Compound Name: 2-butyl-5-[4-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]cyclohexyl]oxane;ethane
• PubChem CID: 143889664
• Molecular Formula: C25H42F2O3
• Molecular Weight: 428.60 g/mol
• Exact Mass: 428.31
• IUPAC Name: 2-butyl-5-[4-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]cyclohexyl]oxane;ethane
• SMILES: CC.CCCCC1CCC(C2CCC(COC3=C(F)C(F)=C(OC)CC3)CC2)CO1
• InChI: InChI=1S/C23H36F2O3.C2H6/c1-3-4-5-19-11-10-18(15-27-19)17-8-6-16(7-9-17)14-28-21-13-12-20(26-2)22(24)23(21)25;1-2/h16-19H,3-15H2,1-2H3;1-2H3
• InChIKey: KISIJLFJYCICDG-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.60
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-[4-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]cyclohexyl]oxane;ethane?

The IUPAC name of 2-butyl-5-[4-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]cyclohexyl]oxane;ethane (CID 143889664) is 2-butyl-5-[4-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]cyclohexyl]oxane;ethane.

What is the SMILES notation for 2-butyl-5-[4-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]cyclohexyl]oxane;ethane?

The canonical SMILES for 2-butyl-5-[4-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]cyclohexyl]oxane;ethane is CC.CCCCC1CCC(C2CCC(COC3=C(F)C(F)=C(OC)CC3)CC2)CO1.

What is the InChIKey of 2-butyl-5-[4-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]cyclohexyl]oxane;ethane?

The InChIKey is KISIJLFJYCICDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36F2O3.C2H6/c1-3-4-5-19-11-10-18(15-27-19)17-8-6-16(7-9-17)14-28-21-13-12-20(26-2)22(24)23(21)25;1-2/h16-19H,3-15H2,1-2H3;1-2H3.

What are the key properties of 2-butyl-5-[4-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]cyclohexyl]oxane;ethane?

2-butyl-5-[4-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]cyclohexyl]oxane;ethane has a molecular weight of 428.60 g/mol, XLogP of 7.62, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-5-[4-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]cyclohexyl]oxane;ethane is sourced from PubChem (CID 143889664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).