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

C23H32F2O3 — CID 143889254

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

2-butyl-5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]oxymethyl]oxane (PubChem CID 143889254) has the molecular formula C23H32F2O3 and a molecular weight of 394.50 g/mol. Its IUPAC name is 2-butyl-5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]oxymethyl]oxane.

Molecular Properties

• Compound Name: 2-butyl-5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]oxymethyl]oxane
• PubChem CID: 143889254
• Molecular Formula: C23H32F2O3
• Molecular Weight: 394.50 g/mol
• Exact Mass: 394.23
• IUPAC Name: 2-butyl-5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]oxymethyl]oxane
• SMILES: CCCCC1CCC(COC2=CC=C(C3=C(F)C(F)=C(OC)CC3)CC2)CO1
• InChI: InChI=1S/C23H32F2O3/c1-3-4-5-18-9-6-16(14-27-18)15-28-19-10-7-17(8-11-19)20-12-13-21(26-2)23(25)22(20)24/h7,10,16,18H,3-6,8-9,11-15H2,1-2H3
• InChIKey: PALVEVFHCMOSMN-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.50
LogP ≤ 5	6.44
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)cyclohexa-1,3-dien-1-yl]oxymethyl]oxane?

The IUPAC name of 2-butyl-5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]oxymethyl]oxane (CID 143889254) is 2-butyl-5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]oxymethyl]oxane.

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

The canonical SMILES for 2-butyl-5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]oxymethyl]oxane is CCCCC1CCC(COC2=CC=C(C3=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)cyclohexa-1,3-dien-1-yl]oxymethyl]oxane?

The InChIKey is PALVEVFHCMOSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F2O3/c1-3-4-5-18-9-6-16(14-27-18)15-28-19-10-7-17(8-11-19)20-12-13-21(26-2)23(25)22(20)24/h7,10,16,18H,3-6,8-9,11-15H2,1-2H3.

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

2-butyl-5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]oxymethyl]oxane has a molecular weight of 394.50 g/mol, XLogP of 6.44, 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)cyclohexa-1,3-dien-1-yl]oxymethyl]oxane is sourced from PubChem (CID 143889254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).