2-[3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]-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

C46H40ClF2N5O4 — CID 155308028

IUPAC2-[3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]-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(OCCCOCC(=O)NCc2ccc(-c3[nH]c4cc(F)cc5c4c3CCNC5=O)cc2)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl
InChIInChI=1S/C46H40ClF2N5O4/c1-2-35(36-14-11-32(48)22-39(36)47)43(30-10-15-40-31(20-30)25-52-54-40)28-8-12-34(13-9-28)58-19-3-18-57-26-42(55)51-24-27-4-6-29(7-5-27)45-37-16-17-50-46(56)38-21-33(49)23-41(53-45)44(37)38/h4-15,20-23,25,53H,2-3,16-19,24,26H2,1H3,(H,50,56)(H,51,55)(H,52,54)/b43-35+
InChIKeyBFBZUJZXOYGYCR-AMOOHMQNSA-N
MW800.31 g/mol
LogP9.40
Rot. Bonds14

About 2-[3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]-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-[3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]-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 155308028) has the molecular formula C46H40ClF2N5O4 and a molecular weight of 800.31 g/mol. Its IUPAC name is 2-[3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]-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-[3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]-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 CID155308028
Molecular FormulaC46H40ClF2N5O4
Molecular Weight800.31 g/mol
Exact Mass799.27
IUPAC Name2-[3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]-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(OCCCOCC(=O)NCc2ccc(-c3[nH]c4cc(F)cc5c4c3CCNC5=O)cc2)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl
InChIInChI=1S/C46H40ClF2N5O4/c1-2-35(36-14-11-32(48)22-39(36)47)43(30-10-15-40-31(20-30)25-52-54-40)28-8-12-34(13-9-28)58-19-3-18-57-26-42(55)51-24-27-4-6-29(7-5-27)45-37-16-17-50-46(56)38-21-33(49)23-41(53-45)44(37)38/h4-15,20-23,25,53H,2-3,16-19,24,26H2,1H3,(H,50,56)(H,51,55)(H,52,54)/b43-35+
InChIKeyBFBZUJZXOYGYCR-AMOOHMQNSA-N
XLogP9.40
TPSA121.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.31
LogP ≤ 59.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]-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-[3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]-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 155308028) is 2-[3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]-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-[3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]-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-[3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]-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(OCCCOCC(=O)NCc2ccc(-c3[nH]c4cc(F)cc5c4c3CCNC5=O)cc2)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl.
What is the InChIKey of 2-[3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]-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 BFBZUJZXOYGYCR-AMOOHMQNSA-N. The full InChI is InChI=1S/C46H40ClF2N5O4/c1-2-35(36-14-11-32(48)22-39(36)47)43(30-10-15-40-31(20-30)25-52-54-40)28-8-12-34(13-9-28)58-19-3-18-57-26-42(55)51-24-27-4-6-29(7-5-27)45-37-16-17-50-46(56)38-21-33(49)23-41(53-45)44(37)38/h4-15,20-23,25,53H,2-3,16-19,24,26H2,1H3,(H,50,56)(H,51,55)(H,52,54)/b43-35+.
What are the key properties of 2-[3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]-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-[3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]-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 800.31 g/mol, XLogP of 9.40, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]-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 155308028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).