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

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

2-[4-[8-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]-3-oxooctyl]phenyl]-6-fluoro-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (PubChem CID 157372736) has the molecular formula C49H44ClF2N3O3 and a molecular weight of 796.36 g/mol. Its IUPAC name is 2-[4-[8-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]-3-oxooctyl]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-[8-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]-3-oxooctyl]phenyl]-6-fluoro-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
PubChem CID	157372736
Molecular Formula	C49H44ClF2N3O3
Molecular Weight	796.36 g/mol
Exact Mass	795.30
IUPAC Name	2-[4-[8-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]-3-oxooctyl]phenyl]-6-fluoro-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILES	CC/C(=C(/c1ccc(OCCCCCC(=O)CCc2ccc(-c3[nH]c4cc(F)cc5c4c3CCCC5=O)cc2)cc1)c1ccc2[nH]ncc2c1)c1ccc(Cl)cc1F
InChI	InChI=1S/C49H44ClF2N3O3/c1-2-39(40-22-18-35(50)26-43(40)52)47(33-17-23-44-34(25-33)29-53-55-44)31-15-20-38(21-16-31)58-24-5-3-4-7-37(56)19-12-30-10-13-32(14-11-30)49-41-8-6-9-46(57)42-27-36(51)28-45(54-49)48(41)42/h10-11,13-18,20-23,25-29,54H,2-9,12,19,24H2,1H3,(H,53,55)/b47-39+
InChIKey	BJYNEAQNMSECPU-XUVIPLOZSA-N
XLogP	12.67
TPSA	87.84 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	15
Heavy Atoms	58
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.36
LogP ≤ 5	12.67
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': 'stilbene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[4-[8-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]-3-oxooctyl]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-[8-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]-3-oxooctyl]phenyl]-6-fluoro-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (CID 157372736) is 2-[4-[8-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]-3-oxooctyl]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-[8-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]-3-oxooctyl]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-[8-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]-3-oxooctyl]phenyl]-6-fluoro-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is CC/C(=C(/c1ccc(OCCCCCC(=O)CCc2ccc(-c3[nH]c4cc(F)cc5c4c3CCCC5=O)cc2)cc1)c1ccc2[nH]ncc2c1)c1ccc(Cl)cc1F.

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

The InChIKey is BJYNEAQNMSECPU-XUVIPLOZSA-N. The full InChI is InChI=1S/C49H44ClF2N3O3/c1-2-39(40-22-18-35(50)26-43(40)52)47(33-17-23-44-34(25-33)29-53-55-44)31-15-20-38(21-16-31)58-24-5-3-4-7-37(56)19-12-30-10-13-32(14-11-30)49-41-8-6-9-46(57)42-27-36(51)28-45(54-49)48(41)42/h10-11,13-18,20-23,25-29,54H,2-9,12,19,24H2,1H3,(H,53,55)/b47-39+.

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

2-[4-[8-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]-3-oxooctyl]phenyl]-6-fluoro-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one has a molecular weight of 796.36 g/mol, XLogP of 12.67, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[8-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]-3-oxooctyl]phenyl]-6-fluoro-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 157372736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).