[2-[3-fluoro-4-[(Z)-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]-3,3-dimethylbutyl] carbamate

C35H39F2N3O4 — CID 172851590

About [2-[3-fluoro-4-[(Z)-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]-3,3-dimethylbutyl] carbamate

[2-[3-fluoro-4-[(Z)-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]-3,3-dimethylbutyl] carbamate (PubChem CID 172851590) has the molecular formula C35H39F2N3O4 and a molecular weight of 603.71 g/mol. Its IUPAC name is [2-[3-fluoro-4-[(Z)-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]-3,3-dimethylbutyl] carbamate.

Molecular Properties

• Compound Name: [2-[3-fluoro-4-[(Z)-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]-3,3-dimethylbutyl] carbamate
• PubChem CID: 172851590
• Molecular Formula: C35H39F2N3O4
• Molecular Weight: 603.71 g/mol
• Exact Mass: 603.29
• IUPAC Name: [2-[3-fluoro-4-[(Z)-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]-3,3-dimethylbutyl] carbamate
• SMILES: CC/C(=C(\c1ccc2c(c1)c(F)nn2C1CCCCO1)c1ccc(OC(COC(N)=O)C(C)(C)C)cc1F)c1ccccc1
• InChI: InChI=1S/C35H39F2N3O4/c1-5-25(22-11-7-6-8-12-22)32(23-14-17-29-27(19-23)33(37)39-40(29)31-13-9-10-18-42-31)26-16-15-24(20-28(26)36)44-30(35(2,3)4)21-43-34(38)41/h6-8,11-12,14-17,19-20,30-31H,5,9-10,13,18,21H2,1-4H3,(H2,38,41)/b32-25-
• InChIKey: YDJFNPFXFZCNAB-MKCFTUBBSA-N
• XLogP: 8.27
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.71
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[3-fluoro-4-[(Z)-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]-3,3-dimethylbutyl] carbamate?

The IUPAC name of [2-[3-fluoro-4-[(Z)-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]-3,3-dimethylbutyl] carbamate (CID 172851590) is [2-[3-fluoro-4-[(Z)-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]-3,3-dimethylbutyl] carbamate.

What is the SMILES notation for [2-[3-fluoro-4-[(Z)-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]-3,3-dimethylbutyl] carbamate?

The canonical SMILES for [2-[3-fluoro-4-[(Z)-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]-3,3-dimethylbutyl] carbamate is CC/C(=C(\c1ccc2c(c1)c(F)nn2C1CCCCO1)c1ccc(OC(COC(N)=O)C(C)(C)C)cc1F)c1ccccc1.

What is the InChIKey of [2-[3-fluoro-4-[(Z)-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]-3,3-dimethylbutyl] carbamate?

The InChIKey is YDJFNPFXFZCNAB-MKCFTUBBSA-N. The full InChI is InChI=1S/C35H39F2N3O4/c1-5-25(22-11-7-6-8-12-22)32(23-14-17-29-27(19-23)33(37)39-40(29)31-13-9-10-18-42-31)26-16-15-24(20-28(26)36)44-30(35(2,3)4)21-43-34(38)41/h6-8,11-12,14-17,19-20,30-31H,5,9-10,13,18,21H2,1-4H3,(H2,38,41)/b32-25-.

What are the key properties of [2-[3-fluoro-4-[(Z)-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]-3,3-dimethylbutyl] carbamate?

[2-[3-fluoro-4-[(Z)-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]-3,3-dimethylbutyl] carbamate has a molecular weight of 603.71 g/mol, XLogP of 8.27, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-fluoro-4-[(Z)-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]-3,3-dimethylbutyl] carbamate is sourced from PubChem (CID 172851590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).