2-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]-5-[(E)-prop-1-enyl]oxane;propane

C25H42F2O3 — CID 143889286

About 2-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]-5-[(E)-prop-1-enyl]oxane;propane

2-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]-5-[(E)-prop-1-enyl]oxane;propane (PubChem CID 143889286) has the molecular formula C25H42F2O3 and a molecular weight of 428.60 g/mol. Its IUPAC name is 2-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]-5-[(E)-prop-1-enyl]oxane;propane.

Molecular Properties

• Compound Name: 2-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]-5-[(E)-prop-1-enyl]oxane;propane
• PubChem CID: 143889286
• Molecular Formula: C25H42F2O3
• Molecular Weight: 428.60 g/mol
• Exact Mass: 428.31
• IUPAC Name: 2-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]-5-[(E)-prop-1-enyl]oxane;propane
• SMILES: C/C=C/C1CCC(COC(C)CCC(C)C2=C(F)C(F)=C(OC)CC2)OC1.CCC
• InChI: InChI=1S/C22H34F2O3.C3H8/c1-5-6-17-9-10-18(27-13-17)14-26-16(3)8-7-15(2)19-11-12-20(25-4)22(24)21(19)23;1-3-2/h5-6,15-18H,7-14H2,1-4H3;3H2,1-2H3/b6-5+
• InChIKey: IHIRNNUAZKXLQF-IPZCTEOASA-N
• XLogP: 7.44
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.60
LogP ≤ 5	7.44
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-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]-5-[(E)-prop-1-enyl]oxane;propane?

The IUPAC name of 2-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]-5-[(E)-prop-1-enyl]oxane;propane (CID 143889286) is 2-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]-5-[(E)-prop-1-enyl]oxane;propane.

What is the SMILES notation for 2-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]-5-[(E)-prop-1-enyl]oxane;propane?

The canonical SMILES for 2-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]-5-[(E)-prop-1-enyl]oxane;propane is C/C=C/C1CCC(COC(C)CCC(C)C2=C(F)C(F)=C(OC)CC2)OC1.CCC.

What is the InChIKey of 2-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]-5-[(E)-prop-1-enyl]oxane;propane?

The InChIKey is IHIRNNUAZKXLQF-IPZCTEOASA-N. The full InChI is InChI=1S/C22H34F2O3.C3H8/c1-5-6-17-9-10-18(27-13-17)14-26-16(3)8-7-15(2)19-11-12-20(25-4)22(24)21(19)23;1-3-2/h5-6,15-18H,7-14H2,1-4H3;3H2,1-2H3/b6-5+;.

What are the key properties of 2-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]-5-[(E)-prop-1-enyl]oxane;propane?

2-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]-5-[(E)-prop-1-enyl]oxane;propane has a molecular weight of 428.60 g/mol, XLogP of 7.44, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]-5-[(E)-prop-1-enyl]oxane;propane is sourced from PubChem (CID 143889286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).