2-[4-[4-[2-[2-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]-3-oxobutyl]phenyl]-6-fluoro-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

C49H44ClF2N3O5 — CID 157498603

About 2-[4-[4-[2-[2-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]-3-oxobutyl]phenyl]-6-fluoro-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

2-[4-[4-[2-[2-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]-3-oxobutyl]phenyl]-6-fluoro-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (PubChem CID 157498603) has the molecular formula C49H44ClF2N3O5 and a molecular weight of 828.36 g/mol. Its IUPAC name is 2-[4-[4-[2-[2-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]-3-oxobutyl]phenyl]-6-fluoro-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.

Molecular Properties

• Compound Name: 2-[4-[4-[2-[2-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]-3-oxobutyl]phenyl]-6-fluoro-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
• PubChem CID: 157498603
• Molecular Formula: C49H44ClF2N3O5
• Molecular Weight: 828.36 g/mol
• Exact Mass: 827.29
• IUPAC Name: 2-[4-[4-[2-[2-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]-3-oxobutyl]phenyl]-6-fluoro-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
• SMILES: CC/C(=C(/c1ccc(OCCOCCOCC(=O)CCc2ccc(-c3[nH]c4cc(F)cc5c4c3CCCC5=O)cc2)cc1)c1ccc2[nH]ncc2c1)c1ccc(Cl)cc1F
• InChI: InChI=1S/C49H44ClF2N3O5/c1-2-39(40-18-14-35(50)25-43(40)52)47(33-13-19-44-34(24-33)28-53-55-44)31-11-16-38(17-12-31)60-23-22-58-20-21-59-29-37(56)15-8-30-6-9-32(10-7-30)49-41-4-3-5-46(57)42-26-36(51)27-45(54-49)48(41)42/h6-7,9-14,16-19,24-28,54H,2-5,8,15,20-23,29H2,1H3,(H,53,55)/b47-39+
• InChIKey: BYDCXTADHDXVBR-XUVIPLOZSA-N
• XLogP: 11.14
• TPSA: 106.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.36
LogP ≤ 5	11.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-[2-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]-3-oxobutyl]phenyl]-6-fluoro-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?

The IUPAC name of 2-[4-[4-[2-[2-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]-3-oxobutyl]phenyl]-6-fluoro-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (CID 157498603) is 2-[4-[4-[2-[2-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]-3-oxobutyl]phenyl]-6-fluoro-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.

What is the SMILES notation for 2-[4-[4-[2-[2-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]-3-oxobutyl]phenyl]-6-fluoro-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?

The canonical SMILES for 2-[4-[4-[2-[2-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]-3-oxobutyl]phenyl]-6-fluoro-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is CC/C(=C(/c1ccc(OCCOCCOCC(=O)CCc2ccc(-c3[nH]c4cc(F)cc5c4c3CCCC5=O)cc2)cc1)c1ccc2[nH]ncc2c1)c1ccc(Cl)cc1F.

What is the InChIKey of 2-[4-[4-[2-[2-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]-3-oxobutyl]phenyl]-6-fluoro-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?

The InChIKey is BYDCXTADHDXVBR-XUVIPLOZSA-N. The full InChI is InChI=1S/C49H44ClF2N3O5/c1-2-39(40-18-14-35(50)25-43(40)52)47(33-13-19-44-34(24-33)28-53-55-44)31-11-16-38(17-12-31)60-23-22-58-20-21-59-29-37(56)15-8-30-6-9-32(10-7-30)49-41-4-3-5-46(57)42-26-36(51)27-45(54-49)48(41)42/h6-7,9-14,16-19,24-28,54H,2-5,8,15,20-23,29H2,1H3,(H,53,55)/b47-39+.

What are the key properties of 2-[4-[4-[2-[2-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]-3-oxobutyl]phenyl]-6-fluoro-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?

2-[4-[4-[2-[2-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]-3-oxobutyl]phenyl]-6-fluoro-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one has a molecular weight of 828.36 g/mol, XLogP of 11.14, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[2-[2-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]-3-oxobutyl]phenyl]-6-fluoro-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 157498603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).