[2-fluoro-4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]phenyl] hydrogen carbonate

C34H42FNO4 — CID 69130328

About [2-fluoro-4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]phenyl] hydrogen carbonate

[2-fluoro-4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]phenyl] hydrogen carbonate (PubChem CID 69130328) has the molecular formula C34H42FNO4 and a molecular weight of 547.71 g/mol. Its IUPAC name is [2-fluoro-4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]phenyl] hydrogen carbonate.

Molecular Properties

• Compound Name: [2-fluoro-4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]phenyl] hydrogen carbonate
• PubChem CID: 69130328
• Molecular Formula: C34H42FNO4
• Molecular Weight: 547.71 g/mol
• Exact Mass: 547.31
• IUPAC Name: [2-fluoro-4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]phenyl] hydrogen carbonate
• SMILES: CC(C)NCCCCOc1ccc(-c2ccc(OC(=O)O)c(F)c2)cc1-c1ccc2c(c1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C34H42FNO4/c1-22(2)36-17-7-8-18-39-30-13-10-23(24-11-14-31(29(35)21-24)40-32(37)38)19-26(30)25-9-12-27-28(20-25)34(5,6)16-15-33(27,3)4/h9-14,19-22,36H,7-8,15-18H2,1-6H3,(H,37,38)
• InChIKey: DLZZYPVXWHRMMB-UHFFFAOYSA-N
• XLogP: 8.72
• TPSA: 67.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.71
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]phenyl] hydrogen carbonate?

The IUPAC name of [2-fluoro-4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]phenyl] hydrogen carbonate (CID 69130328) is [2-fluoro-4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]phenyl] hydrogen carbonate.

What is the SMILES notation for [2-fluoro-4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]phenyl] hydrogen carbonate?

The canonical SMILES for [2-fluoro-4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]phenyl] hydrogen carbonate is CC(C)NCCCCOc1ccc(-c2ccc(OC(=O)O)c(F)c2)cc1-c1ccc2c(c1)C(C)(C)CCC2(C)C.

What is the InChIKey of [2-fluoro-4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]phenyl] hydrogen carbonate?

The InChIKey is DLZZYPVXWHRMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42FNO4/c1-22(2)36-17-7-8-18-39-30-13-10-23(24-11-14-31(29(35)21-24)40-32(37)38)19-26(30)25-9-12-27-28(20-25)34(5,6)16-15-33(27,3)4/h9-14,19-22,36H,7-8,15-18H2,1-6H3,(H,37,38).

What are the key properties of [2-fluoro-4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]phenyl] hydrogen carbonate?

[2-fluoro-4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]phenyl] hydrogen carbonate has a molecular weight of 547.71 g/mol, XLogP of 8.72, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-fluoro-4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]phenyl] hydrogen carbonate is sourced from PubChem (CID 69130328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).