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

C23H30F2O3 — CID 143889230

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

5-but-3-enyl-2-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]oxymethyl]oxane (PubChem CID 143889230) has the molecular formula C23H30F2O3 and a molecular weight of 392.49 g/mol. Its IUPAC name is 5-but-3-enyl-2-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]oxymethyl]oxane.

Molecular Properties

• Compound Name: 5-but-3-enyl-2-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]oxymethyl]oxane
• PubChem CID: 143889230
• Molecular Formula: C23H30F2O3
• Molecular Weight: 392.49 g/mol
• Exact Mass: 392.22
• IUPAC Name: 5-but-3-enyl-2-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]oxymethyl]oxane
• SMILES: C=CCCC1CCC(COC2=CC=C(C3=C(F)C(F)=C(OC)CC3)CC2)OC1
• InChI: InChI=1S/C23H30F2O3/c1-3-4-5-16-6-9-19(27-14-16)15-28-18-10-7-17(8-11-18)20-12-13-21(26-2)23(25)22(20)24/h3,7,10,16,19H,1,4-6,8-9,11-15H2,2H3
• InChIKey: JUQZGKWVUMUEQQ-UHFFFAOYSA-N
• XLogP: 6.21
• 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	392.49
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-but-3-enyl-2-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]oxymethyl]oxane?

The IUPAC name of 5-but-3-enyl-2-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]oxymethyl]oxane (CID 143889230) is 5-but-3-enyl-2-[[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 5-but-3-enyl-2-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]oxymethyl]oxane?

The canonical SMILES for 5-but-3-enyl-2-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]oxymethyl]oxane is C=CCCC1CCC(COC2=CC=C(C3=C(F)C(F)=C(OC)CC3)CC2)OC1.

What is the InChIKey of 5-but-3-enyl-2-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]oxymethyl]oxane?

The InChIKey is JUQZGKWVUMUEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2O3/c1-3-4-5-16-6-9-19(27-14-16)15-28-18-10-7-17(8-11-18)20-12-13-21(26-2)23(25)22(20)24/h3,7,10,16,19H,1,4-6,8-9,11-15H2,2H3.

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

5-but-3-enyl-2-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]oxymethyl]oxane has a molecular weight of 392.49 g/mol, XLogP of 6.21, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-but-3-enyl-2-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]oxymethyl]oxane is sourced from PubChem (CID 143889230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).