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

C30H28F4N2O — CID 139872848

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

2-[2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-[(E)-pent-3-enyl]pyrimidine (PubChem CID 139872848) has the molecular formula C30H28F4N2O and a molecular weight of 508.56 g/mol. Its IUPAC name is 2-[2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-[(E)-pent-3-enyl]pyrimidine.

Molecular Properties

• Compound Name: 2-[2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-[(E)-pent-3-enyl]pyrimidine
• PubChem CID: 139872848
• Molecular Formula: C30H28F4N2O
• Molecular Weight: 508.56 g/mol
• Exact Mass: 508.21
• IUPAC Name: 2-[2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-[(E)-pent-3-enyl]pyrimidine
• SMILES: C/C=C/CCc1cnc(CCc2ccc3c(F)c(CCc4ccc(OC(F)F)c(F)c4)ccc3c2)nc1
• InChI: InChI=1S/C30H28F4N2O/c1-2-3-4-5-22-18-35-28(36-19-22)15-9-20-7-13-25-24(16-20)12-11-23(29(25)32)10-6-21-8-14-27(26(31)17-21)37-30(33)34/h2-3,7-8,11-14,16-19,30H,4-6,9-10,15H2,1H3/b3-2+
• InChIKey: RASQWMPOGGZPTP-NSCUHMNNSA-N
• XLogP: 7.59
• TPSA: 35.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.56
LogP ≤ 5	7.59
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-[2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-[(E)-pent-3-enyl]pyrimidine?

The IUPAC name of 2-[2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-[(E)-pent-3-enyl]pyrimidine (CID 139872848) is 2-[2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-[(E)-pent-3-enyl]pyrimidine.

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

The canonical SMILES for 2-[2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-[(E)-pent-3-enyl]pyrimidine is C/C=C/CCc1cnc(CCc2ccc3c(F)c(CCc4ccc(OC(F)F)c(F)c4)ccc3c2)nc1.

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

The InChIKey is RASQWMPOGGZPTP-NSCUHMNNSA-N. The full InChI is InChI=1S/C30H28F4N2O/c1-2-3-4-5-22-18-35-28(36-19-22)15-9-20-7-13-25-24(16-20)12-11-23(29(25)32)10-6-21-8-14-27(26(31)17-21)37-30(33)34/h2-3,7-8,11-14,16-19,30H,4-6,9-10,15H2,1H3/b3-2+.

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

2-[2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-[(E)-pent-3-enyl]pyrimidine has a molecular weight of 508.56 g/mol, XLogP of 7.59, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-[(E)-pent-3-enyl]pyrimidine is sourced from PubChem (CID 139872848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).