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

C49H46ClF2N3O4 — CID 159384765

IUPAC2-[4-[4-[2-[2-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]butyl]phenyl]-6-fluoro-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESCC/C(=C(/c1ccc(OCCOCCOCCCCc2ccc(-c3[nH]c4cc(F)cc5c4c3CCCC5=O)cc2)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl
InChIInChI=1S/C49H46ClF2N3O4/c1-2-39(40-19-16-36(51)28-43(40)50)47(34-15-20-44-35(26-34)30-53-55-44)32-13-17-38(18-14-32)59-25-24-58-23-22-57-21-4-3-6-31-9-11-33(12-10-31)49-41-7-5-8-46(56)42-27-37(52)29-45(54-49)48(41)42/h9-20,26-30,54H,2-8,21-25H2,1H3,(H,53,55)/b47-39+
InChIKeyLLIXXIINLWFEPV-XUVIPLOZSA-N
MW814.37 g/mol
LogP11.97
Rot. Bonds17

About 2-[4-[4-[2-[2-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]butyl]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-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]butyl]phenyl]-6-fluoro-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (PubChem CID 159384765) has the molecular formula C49H46ClF2N3O4 and a molecular weight of 814.37 g/mol. Its IUPAC name is 2-[4-[4-[2-[2-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]butyl]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-[2-[2-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]butyl]phenyl]-6-fluoro-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
PubChem CID159384765
Molecular FormulaC49H46ClF2N3O4
Molecular Weight814.37 g/mol
Exact Mass813.31
IUPAC Name2-[4-[4-[2-[2-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]butyl]phenyl]-6-fluoro-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESCC/C(=C(/c1ccc(OCCOCCOCCCCc2ccc(-c3[nH]c4cc(F)cc5c4c3CCCC5=O)cc2)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl
InChIInChI=1S/C49H46ClF2N3O4/c1-2-39(40-19-16-36(51)28-43(40)50)47(34-15-20-44-35(26-34)30-53-55-44)32-13-17-38(18-14-32)59-25-24-58-23-22-57-21-4-3-6-31-9-11-33(12-10-31)49-41-7-5-8-46(56)42-27-37(52)29-45(54-49)48(41)42/h9-20,26-30,54H,2-8,21-25H2,1H3,(H,53,55)/b47-39+
InChIKeyLLIXXIINLWFEPV-XUVIPLOZSA-N
XLogP11.97
TPSA89.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.37
LogP ≤ 511.97
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-[2-[2-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]butyl]phenyl]-6-fluoro-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-[2-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]butyl]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-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]butyl]phenyl]-6-fluoro-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (CID 159384765) is 2-[4-[4-[2-[2-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]butyl]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-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]butyl]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-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]butyl]phenyl]-6-fluoro-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is CC/C(=C(/c1ccc(OCCOCCOCCCCc2ccc(-c3[nH]c4cc(F)cc5c4c3CCCC5=O)cc2)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl.
What is the InChIKey of 2-[4-[4-[2-[2-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]butyl]phenyl]-6-fluoro-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The InChIKey is LLIXXIINLWFEPV-XUVIPLOZSA-N. The full InChI is InChI=1S/C49H46ClF2N3O4/c1-2-39(40-19-16-36(51)28-43(40)50)47(34-15-20-44-35(26-34)30-53-55-44)32-13-17-38(18-14-32)59-25-24-58-23-22-57-21-4-3-6-31-9-11-33(12-10-31)49-41-7-5-8-46(56)42-27-37(52)29-45(54-49)48(41)42/h9-20,26-30,54H,2-8,21-25H2,1H3,(H,53,55)/b47-39+.
What are the key properties of 2-[4-[4-[2-[2-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]butyl]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-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]butyl]phenyl]-6-fluoro-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one has a molecular weight of 814.37 g/mol, XLogP of 11.97, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-[2-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]butyl]phenyl]-6-fluoro-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 159384765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).