5-but-3-enyl-2-[2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]pyrimidine

C29H26F4N2O — CID 139873519

About 5-but-3-enyl-2-[2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]pyrimidine

5-but-3-enyl-2-[2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]pyrimidine (PubChem CID 139873519) has the molecular formula C29H26F4N2O and a molecular weight of 494.53 g/mol. Its IUPAC name is 5-but-3-enyl-2-[2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]pyrimidine.

Molecular Properties

• Compound Name: 5-but-3-enyl-2-[2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]pyrimidine
• PubChem CID: 139873519
• Molecular Formula: C29H26F4N2O
• Molecular Weight: 494.53 g/mol
• Exact Mass: 494.20
• IUPAC Name: 5-but-3-enyl-2-[2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]pyrimidine
• SMILES: C=CCCc1cnc(CCc2ccc3c(F)c(CCc4ccc(OC(F)F)c(F)c4)ccc3c2)nc1
• InChI: InChI=1S/C29H26F4N2O/c1-2-3-4-21-17-34-27(35-18-21)14-8-19-6-12-24-23(15-19)11-10-22(28(24)31)9-5-20-7-13-26(25(30)16-20)36-29(32)33/h2,6-7,10-13,15-18,29H,1,3-5,8-9,14H2
• InChIKey: HUOSBBUOKFGAAB-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 35.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.53
LogP ≤ 5	7.20
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 5-but-3-enyl-2-[2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]pyrimidine?

The IUPAC name of 5-but-3-enyl-2-[2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]pyrimidine (CID 139873519) is 5-but-3-enyl-2-[2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]pyrimidine.

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

The canonical SMILES for 5-but-3-enyl-2-[2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]pyrimidine is C=CCCc1cnc(CCc2ccc3c(F)c(CCc4ccc(OC(F)F)c(F)c4)ccc3c2)nc1.

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

The InChIKey is HUOSBBUOKFGAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F4N2O/c1-2-3-4-21-17-34-27(35-18-21)14-8-19-6-12-24-23(15-19)11-10-22(28(24)31)9-5-20-7-13-26(25(30)16-20)36-29(32)33/h2,6-7,10-13,15-18,29H,1,3-5,8-9,14H2.

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

5-but-3-enyl-2-[2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]pyrimidine has a molecular weight of 494.53 g/mol, XLogP of 7.20, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-but-3-enyl-2-[2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]pyrimidine is sourced from PubChem (CID 139873519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).