2-[2-[2-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]-N-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]acetamide

C47H42ClF2N5O5 — CID 155308270

IUPAC2-[2-[2-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]-N-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]acetamide
SMILESCC/C(=C(/c1ccc(OCCOCCOCC(=O)NCc2ccc(-c3[nH]c4cc(F)cc5c4c3CCNC5=O)cc2)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl
InChIInChI=1S/C47H42ClF2N5O5/c1-2-36(37-13-10-33(49)23-40(37)48)44(31-9-14-41-32(21-31)26-53-55-41)29-7-11-35(12-8-29)60-20-19-58-17-18-59-27-43(56)52-25-28-3-5-30(6-4-28)46-38-15-16-51-47(57)39-22-34(50)24-42(54-46)45(38)39/h3-14,21-24,26,54H,2,15-20,25,27H2,1H3,(H,51,57)(H,52,56)(H,53,55)/b44-36+
InChIKeyWHJNOFGRJGLLNP-XKKMXDRASA-N
MW830.33 g/mol
LogP9.03
Rot. Bonds16

About 2-[2-[2-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]-N-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]acetamide

2-[2-[2-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]-N-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]acetamide (PubChem CID 155308270) has the molecular formula C47H42ClF2N5O5 and a molecular weight of 830.33 g/mol. Its IUPAC name is 2-[2-[2-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]-N-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[2-[2-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]-N-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]acetamide
PubChem CID155308270
Molecular FormulaC47H42ClF2N5O5
Molecular Weight830.33 g/mol
Exact Mass829.28
IUPAC Name2-[2-[2-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]-N-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]acetamide
SMILESCC/C(=C(/c1ccc(OCCOCCOCC(=O)NCc2ccc(-c3[nH]c4cc(F)cc5c4c3CCNC5=O)cc2)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl
InChIInChI=1S/C47H42ClF2N5O5/c1-2-36(37-13-10-33(49)23-40(37)48)44(31-9-14-41-32(21-31)26-53-55-41)29-7-11-35(12-8-29)60-20-19-58-17-18-59-27-43(56)52-25-28-3-5-30(6-4-28)46-38-15-16-51-47(57)39-22-34(50)24-42(54-46)45(38)39/h3-14,21-24,26,54H,2,15-20,25,27H2,1H3,(H,51,57)(H,52,56)(H,53,55)/b44-36+
InChIKeyWHJNOFGRJGLLNP-XKKMXDRASA-N
XLogP9.03
TPSA130.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.33
LogP ≤ 59.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]-N-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]-N-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]acetamide?
The IUPAC name of 2-[2-[2-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]-N-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]acetamide (CID 155308270) is 2-[2-[2-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]-N-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[2-[2-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]-N-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[2-[2-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]-N-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]acetamide is CC/C(=C(/c1ccc(OCCOCCOCC(=O)NCc2ccc(-c3[nH]c4cc(F)cc5c4c3CCNC5=O)cc2)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl.
What is the InChIKey of 2-[2-[2-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]-N-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]acetamide?
The InChIKey is WHJNOFGRJGLLNP-XKKMXDRASA-N. The full InChI is InChI=1S/C47H42ClF2N5O5/c1-2-36(37-13-10-33(49)23-40(37)48)44(31-9-14-41-32(21-31)26-53-55-41)29-7-11-35(12-8-29)60-20-19-58-17-18-59-27-43(56)52-25-28-3-5-30(6-4-28)46-38-15-16-51-47(57)39-22-34(50)24-42(54-46)45(38)39/h3-14,21-24,26,54H,2,15-20,25,27H2,1H3,(H,51,57)(H,52,56)(H,53,55)/b44-36+.
What are the key properties of 2-[2-[2-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]-N-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]acetamide?
2-[2-[2-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]-N-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]acetamide has a molecular weight of 830.33 g/mol, XLogP of 9.03, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]-N-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]acetamide is sourced from PubChem (CID 155308270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).