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

C26H38F2O3 — CID 143889238

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

2-but-3-enyl-5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]methoxy]oxane;propane (PubChem CID 143889238) has the molecular formula C26H38F2O3 and a molecular weight of 436.58 g/mol. Its IUPAC name is 2-but-3-enyl-5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]methoxy]oxane;propane.

Molecular Properties

• Compound Name: 2-but-3-enyl-5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]methoxy]oxane;propane
• PubChem CID: 143889238
• Molecular Formula: C26H38F2O3
• Molecular Weight: 436.58 g/mol
• Exact Mass: 436.28
• IUPAC Name: 2-but-3-enyl-5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]methoxy]oxane;propane
• SMILES: C=CCCC1CCC(OCC2=CC=C(C3=C(F)C(F)=C(OC)CC3)CC2)CO1.CCC
• InChI: InChI=1S/C23H30F2O3.C3H8/c1-3-4-5-18-10-11-19(15-28-18)27-14-16-6-8-17(9-7-16)20-12-13-21(26-2)23(25)22(20)24;1-3-2/h3,6,8,18-19H,1,4-5,7,9-15H2,2H3;3H2,1-2H3
• InChIKey: QIUCMTDFNHFVMU-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.58
LogP ≤ 5	7.42
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 2-but-3-enyl-5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]methoxy]oxane;propane?

The IUPAC name of 2-but-3-enyl-5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]methoxy]oxane;propane (CID 143889238) is 2-but-3-enyl-5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]methoxy]oxane;propane.

What is the SMILES notation for 2-but-3-enyl-5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]methoxy]oxane;propane?

The canonical SMILES for 2-but-3-enyl-5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]methoxy]oxane;propane is C=CCCC1CCC(OCC2=CC=C(C3=C(F)C(F)=C(OC)CC3)CC2)CO1.CCC.

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

The InChIKey is QIUCMTDFNHFVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2O3.C3H8/c1-3-4-5-18-10-11-19(15-28-18)27-14-16-6-8-17(9-7-16)20-12-13-21(26-2)23(25)22(20)24;1-3-2/h3,6,8,18-19H,1,4-5,7,9-15H2,2H3;3H2,1-2H3.

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

2-but-3-enyl-5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]methoxy]oxane;propane has a molecular weight of 436.58 g/mol, XLogP of 7.42, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-but-3-enyl-5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]methoxy]oxane;propane is sourced from PubChem (CID 143889238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).