2-[4-[4-[[5,6-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]oxymethyl]cyclohexyl]-5,6-difluorocyclohexa-1,5-dien-1-yl]oxirane

C30H38F4O2 — CID 88953314

About 2-[4-[4-[[5,6-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]oxymethyl]cyclohexyl]-5,6-difluorocyclohexa-1,5-dien-1-yl]oxirane

2-[4-[4-[[5,6-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]oxymethyl]cyclohexyl]-5,6-difluorocyclohexa-1,5-dien-1-yl]oxirane (PubChem CID 88953314) has the molecular formula C30H38F4O2 and a molecular weight of 506.62 g/mol. Its IUPAC name is 2-[4-[4-[[5,6-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]oxymethyl]cyclohexyl]-5,6-difluorocyclohexa-1,5-dien-1-yl]oxirane.

Molecular Properties

• Compound Name: 2-[4-[4-[[5,6-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]oxymethyl]cyclohexyl]-5,6-difluorocyclohexa-1,5-dien-1-yl]oxirane
• PubChem CID: 88953314
• Molecular Formula: C30H38F4O2
• Molecular Weight: 506.62 g/mol
• Exact Mass: 506.28
• IUPAC Name: 2-[4-[4-[[5,6-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]oxymethyl]cyclohexyl]-5,6-difluorocyclohexa-1,5-dien-1-yl]oxirane
• SMILES: C/C=C/C1CCC(C2CC=C(OCC3CCC(C4CC=C(C5CO5)C(F)=C4F)CC3)C(F)=C2F)CC1
• InChI: InChI=1S/C30H38F4O2/c1-2-3-18-4-8-20(9-5-18)23-14-15-25(30(34)28(23)32)35-16-19-6-10-21(11-7-19)22-12-13-24(26-17-36-26)29(33)27(22)31/h2-3,13,15,18-23,26H,4-12,14,16-17H2,1H3/b3-2+
• InChIKey: WHNHONAHXFVEOW-NSCUHMNNSA-N
• XLogP: 8.74
• TPSA: 21.76 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.62
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[5,6-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]oxymethyl]cyclohexyl]-5,6-difluorocyclohexa-1,5-dien-1-yl]oxirane?

The IUPAC name of 2-[4-[4-[[5,6-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]oxymethyl]cyclohexyl]-5,6-difluorocyclohexa-1,5-dien-1-yl]oxirane (CID 88953314) is 2-[4-[4-[[5,6-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]oxymethyl]cyclohexyl]-5,6-difluorocyclohexa-1,5-dien-1-yl]oxirane.

What is the SMILES notation for 2-[4-[4-[[5,6-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]oxymethyl]cyclohexyl]-5,6-difluorocyclohexa-1,5-dien-1-yl]oxirane?

The canonical SMILES for 2-[4-[4-[[5,6-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]oxymethyl]cyclohexyl]-5,6-difluorocyclohexa-1,5-dien-1-yl]oxirane is C/C=C/C1CCC(C2CC=C(OCC3CCC(C4CC=C(C5CO5)C(F)=C4F)CC3)C(F)=C2F)CC1.

What is the InChIKey of 2-[4-[4-[[5,6-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]oxymethyl]cyclohexyl]-5,6-difluorocyclohexa-1,5-dien-1-yl]oxirane?

The InChIKey is WHNHONAHXFVEOW-NSCUHMNNSA-N. The full InChI is InChI=1S/C30H38F4O2/c1-2-3-18-4-8-20(9-5-18)23-14-15-25(30(34)28(23)32)35-16-19-6-10-21(11-7-19)22-12-13-24(26-17-36-26)29(33)27(22)31/h2-3,13,15,18-23,26H,4-12,14,16-17H2,1H3/b3-2+.

What are the key properties of 2-[4-[4-[[5,6-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]oxymethyl]cyclohexyl]-5,6-difluorocyclohexa-1,5-dien-1-yl]oxirane?

2-[4-[4-[[5,6-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]oxymethyl]cyclohexyl]-5,6-difluorocyclohexa-1,5-dien-1-yl]oxirane has a molecular weight of 506.62 g/mol, XLogP of 8.74, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[5,6-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]oxymethyl]cyclohexyl]-5,6-difluorocyclohexa-1,5-dien-1-yl]oxirane is sourced from PubChem (CID 88953314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).