2-[2-[5-fluoro-6-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-prop-2-enoxypyridine

C30H26F5NO2 — CID 139871065

About 2-[2-[5-fluoro-6-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-prop-2-enoxypyridine

2-[2-[5-fluoro-6-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-prop-2-enoxypyridine (PubChem CID 139871065) has the molecular formula C30H26F5NO2 and a molecular weight of 527.53 g/mol. Its IUPAC name is 2-[2-[5-fluoro-6-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-prop-2-enoxypyridine.

Molecular Properties

• Compound Name: 2-[2-[5-fluoro-6-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-prop-2-enoxypyridine
• PubChem CID: 139871065
• Molecular Formula: C30H26F5NO2
• Molecular Weight: 527.53 g/mol
• Exact Mass: 527.19
• IUPAC Name: 2-[2-[5-fluoro-6-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-prop-2-enoxypyridine
• SMILES: C=CCOc1ccc(CCc2ccc3c(F)c(CCc4ccc(OCC(F)(F)F)c(F)c4)ccc3c2)nc1
• InChI: InChI=1S/C30H26F5NO2/c1-2-15-37-25-12-11-24(36-18-25)10-4-20-5-13-26-23(16-20)9-8-22(29(26)32)7-3-21-6-14-28(27(31)17-21)38-19-30(33,34)35/h2,5-6,8-9,11-14,16-18H,1,3-4,7,10,15,19H2
• InChIKey: XYUKXNHQNINUEW-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 31.35 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.53
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-[5-fluoro-6-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-prop-2-enoxypyridine?

The IUPAC name of 2-[2-[5-fluoro-6-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-prop-2-enoxypyridine (CID 139871065) is 2-[2-[5-fluoro-6-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-prop-2-enoxypyridine.

What is the SMILES notation for 2-[2-[5-fluoro-6-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-prop-2-enoxypyridine?

The canonical SMILES for 2-[2-[5-fluoro-6-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-prop-2-enoxypyridine is C=CCOc1ccc(CCc2ccc3c(F)c(CCc4ccc(OCC(F)(F)F)c(F)c4)ccc3c2)nc1.

What is the InChIKey of 2-[2-[5-fluoro-6-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-prop-2-enoxypyridine?

The InChIKey is XYUKXNHQNINUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F5NO2/c1-2-15-37-25-12-11-24(36-18-25)10-4-20-5-13-26-23(16-20)9-8-22(29(26)32)7-3-21-6-14-28(27(31)17-21)38-19-30(33,34)35/h2,5-6,8-9,11-14,16-18H,1,3-4,7,10,15,19H2.

What are the key properties of 2-[2-[5-fluoro-6-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-prop-2-enoxypyridine?

2-[2-[5-fluoro-6-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-prop-2-enoxypyridine has a molecular weight of 527.53 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-[5-fluoro-6-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-prop-2-enoxypyridine is sourced from PubChem (CID 139871065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).