2-[4-[[4-[2,3-difluoro-4-(4-propylcyclohexyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]oxymethyl]-3-fluorocyclohex-2-en-1-yl]oxirane

C30H39F3O2 — CID 88953632

About 2-[4-[[4-[2,3-difluoro-4-(4-propylcyclohexyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]oxymethyl]-3-fluorocyclohex-2-en-1-yl]oxirane

2-[4-[[4-[2,3-difluoro-4-(4-propylcyclohexyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]oxymethyl]-3-fluorocyclohex-2-en-1-yl]oxirane (PubChem CID 88953632) has the molecular formula C30H39F3O2 and a molecular weight of 488.63 g/mol. Its IUPAC name is 2-[4-[[4-[2,3-difluoro-4-(4-propylcyclohexyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]oxymethyl]-3-fluorocyclohex-2-en-1-yl]oxirane.

Molecular Properties

• Compound Name: 2-[4-[[4-[2,3-difluoro-4-(4-propylcyclohexyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]oxymethyl]-3-fluorocyclohex-2-en-1-yl]oxirane
• PubChem CID: 88953632
• Molecular Formula: C30H39F3O2
• Molecular Weight: 488.63 g/mol
• Exact Mass: 488.29
• IUPAC Name: 2-[4-[[4-[2,3-difluoro-4-(4-propylcyclohexyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]oxymethyl]-3-fluorocyclohex-2-en-1-yl]oxirane
• SMILES: CCCC1CCC(C2=CCC(C3C=CC(OCC4CCC(C5CO5)C=C4F)=CC3)C(F)=C2F)CC1
• InChI: InChI=1S/C30H39F3O2/c1-2-3-19-4-6-20(7-5-19)25-14-15-26(30(33)29(25)32)21-10-12-24(13-11-21)34-17-23-9-8-22(16-27(23)31)28-18-35-28/h10,12-14,16,19-23,26,28H,2-9,11,15,17-18H2,1H3
• InChIKey: UEUYCNLFLGPVBR-UHFFFAOYSA-N
• XLogP: 8.44
• TPSA: 21.76 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.63
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[2,3-difluoro-4-(4-propylcyclohexyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]oxymethyl]-3-fluorocyclohex-2-en-1-yl]oxirane?

The IUPAC name of 2-[4-[[4-[2,3-difluoro-4-(4-propylcyclohexyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]oxymethyl]-3-fluorocyclohex-2-en-1-yl]oxirane (CID 88953632) is 2-[4-[[4-[2,3-difluoro-4-(4-propylcyclohexyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]oxymethyl]-3-fluorocyclohex-2-en-1-yl]oxirane.

What is the SMILES notation for 2-[4-[[4-[2,3-difluoro-4-(4-propylcyclohexyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]oxymethyl]-3-fluorocyclohex-2-en-1-yl]oxirane?

The canonical SMILES for 2-[4-[[4-[2,3-difluoro-4-(4-propylcyclohexyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]oxymethyl]-3-fluorocyclohex-2-en-1-yl]oxirane is CCCC1CCC(C2=CCC(C3C=CC(OCC4CCC(C5CO5)C=C4F)=CC3)C(F)=C2F)CC1.

What is the InChIKey of 2-[4-[[4-[2,3-difluoro-4-(4-propylcyclohexyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]oxymethyl]-3-fluorocyclohex-2-en-1-yl]oxirane?

The InChIKey is UEUYCNLFLGPVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F3O2/c1-2-3-19-4-6-20(7-5-19)25-14-15-26(30(33)29(25)32)21-10-12-24(13-11-21)34-17-23-9-8-22(16-27(23)31)28-18-35-28/h10,12-14,16,19-23,26,28H,2-9,11,15,17-18H2,1H3.

What are the key properties of 2-[4-[[4-[2,3-difluoro-4-(4-propylcyclohexyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]oxymethyl]-3-fluorocyclohex-2-en-1-yl]oxirane?

2-[4-[[4-[2,3-difluoro-4-(4-propylcyclohexyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]oxymethyl]-3-fluorocyclohex-2-en-1-yl]oxirane has a molecular weight of 488.63 g/mol, XLogP of 8.44, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[2,3-difluoro-4-(4-propylcyclohexyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]oxymethyl]-3-fluorocyclohex-2-en-1-yl]oxirane is sourced from PubChem (CID 88953632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).