5-but-3-enyl-2-[2-[6-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]pyridine

C30H26F5NO — CID 139871450

About 5-but-3-enyl-2-[2-[6-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]pyridine

5-but-3-enyl-2-[2-[6-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]pyridine (PubChem CID 139871450) has the molecular formula C30H26F5NO and a molecular weight of 511.53 g/mol. Its IUPAC name is 5-but-3-enyl-2-[2-[6-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]pyridine.

Molecular Properties

• Compound Name: 5-but-3-enyl-2-[2-[6-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]pyridine
• PubChem CID: 139871450
• Molecular Formula: C30H26F5NO
• Molecular Weight: 511.53 g/mol
• Exact Mass: 511.19
• IUPAC Name: 5-but-3-enyl-2-[2-[6-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]pyridine
• SMILES: C=CCCc1ccc(CCc2ccc3c(F)c(CCc4cc(F)c(OC(F)F)c(F)c4)ccc3c2)nc1
• InChI: InChI=1S/C30H26F5NO/c1-2-3-4-20-7-13-24(36-18-20)12-6-19-8-14-25-23(15-19)11-10-22(28(25)33)9-5-21-16-26(31)29(27(32)17-21)37-30(34)35/h2,7-8,10-11,13-18,30H,1,3-6,9,12H2
• InChIKey: ZSMQITIZDDFUIE-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 22.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.53
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-[2-[6-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]pyridine?

The IUPAC name of 5-but-3-enyl-2-[2-[6-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]pyridine (CID 139871450) is 5-but-3-enyl-2-[2-[6-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]pyridine.

What is the SMILES notation for 5-but-3-enyl-2-[2-[6-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]pyridine?

The canonical SMILES for 5-but-3-enyl-2-[2-[6-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]pyridine is C=CCCc1ccc(CCc2ccc3c(F)c(CCc4cc(F)c(OC(F)F)c(F)c4)ccc3c2)nc1.

What is the InChIKey of 5-but-3-enyl-2-[2-[6-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]pyridine?

The InChIKey is ZSMQITIZDDFUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F5NO/c1-2-3-4-20-7-13-24(36-18-20)12-6-19-8-14-25-23(15-19)11-10-22(28(25)33)9-5-21-16-26(31)29(27(32)17-21)37-30(34)35/h2,7-8,10-11,13-18,30H,1,3-6,9,12H2.

What are the key properties of 5-but-3-enyl-2-[2-[6-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]pyridine?

5-but-3-enyl-2-[2-[6-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]pyridine has a molecular weight of 511.53 g/mol, XLogP of 7.94, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-but-3-enyl-2-[2-[6-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]pyridine is sourced from PubChem (CID 139871450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).