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

C48H42ClF2N3O4 — CID 159200926

IUPAC2-[4-[4-[3-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]-3-oxobutyl]phenyl]-6-fluoro-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESCC/C(=C(/c1ccc(OCCCOCC(=O)CCc2ccc(-c3[nH]c4cc(F)cc5c4c3CCCC5=O)cc2)cc1)c1ccc2[nH]ncc2c1)c1ccc(Cl)cc1F
InChIInChI=1S/C48H42ClF2N3O4/c1-2-38(39-19-15-34(49)24-42(39)51)46(32-14-20-43-33(23-32)27-52-54-43)30-12-17-37(18-13-30)58-22-4-21-57-28-36(55)16-9-29-7-10-31(11-8-29)48-40-5-3-6-45(56)41-25-35(50)26-44(53-48)47(40)41/h7-8,10-15,17-20,23-27,53H,2-6,9,16,21-22,28H2,1H3,(H,52,54)/b46-38+
InChIKeyKPGXUJSGMDOTIX-FEPYQSGSSA-N
MW798.33 g/mol
LogP11.52
Rot. Bonds15

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

2-[4-[4-[3-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]-3-oxobutyl]phenyl]-6-fluoro-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (PubChem CID 159200926) has the molecular formula C48H42ClF2N3O4 and a molecular weight of 798.33 g/mol. Its IUPAC name is 2-[4-[4-[3-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]-3-oxobutyl]phenyl]-6-fluoro-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name2-[4-[4-[3-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]-3-oxobutyl]phenyl]-6-fluoro-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
PubChem CID159200926
Molecular FormulaC48H42ClF2N3O4
Molecular Weight798.33 g/mol
Exact Mass797.28
IUPAC Name2-[4-[4-[3-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]-3-oxobutyl]phenyl]-6-fluoro-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESCC/C(=C(/c1ccc(OCCCOCC(=O)CCc2ccc(-c3[nH]c4cc(F)cc5c4c3CCCC5=O)cc2)cc1)c1ccc2[nH]ncc2c1)c1ccc(Cl)cc1F
InChIInChI=1S/C48H42ClF2N3O4/c1-2-38(39-19-15-34(49)24-42(39)51)46(32-14-20-43-33(23-32)27-52-54-43)30-12-17-37(18-13-30)58-22-4-21-57-28-36(55)16-9-29-7-10-31(11-8-29)48-40-5-3-6-45(56)41-25-35(50)26-44(53-48)47(40)41/h7-8,10-15,17-20,23-27,53H,2-6,9,16,21-22,28H2,1H3,(H,52,54)/b46-38+
InChIKeyKPGXUJSGMDOTIX-FEPYQSGSSA-N
XLogP11.52
TPSA97.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.33
LogP ≤ 511.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]-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-[3-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]-3-oxobutyl]phenyl]-6-fluoro-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (CID 159200926) is 2-[4-[4-[3-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]-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-[3-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]-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-[3-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]-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(OCCCOCC(=O)CCc2ccc(-c3[nH]c4cc(F)cc5c4c3CCCC5=O)cc2)cc1)c1ccc2[nH]ncc2c1)c1ccc(Cl)cc1F.
What is the InChIKey of 2-[4-[4-[3-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]-3-oxobutyl]phenyl]-6-fluoro-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The InChIKey is KPGXUJSGMDOTIX-FEPYQSGSSA-N. The full InChI is InChI=1S/C48H42ClF2N3O4/c1-2-38(39-19-15-34(49)24-42(39)51)46(32-14-20-43-33(23-32)27-52-54-43)30-12-17-37(18-13-30)58-22-4-21-57-28-36(55)16-9-29-7-10-31(11-8-29)48-40-5-3-6-45(56)41-25-35(50)26-44(53-48)47(40)41/h7-8,10-15,17-20,23-27,53H,2-6,9,16,21-22,28H2,1H3,(H,52,54)/b46-38+.
What are the key properties of 2-[4-[4-[3-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]-3-oxobutyl]phenyl]-6-fluoro-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
2-[4-[4-[3-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]-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 798.33 g/mol, XLogP of 11.52, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[3-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]-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 159200926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).