bis((E)-but-2-enedioic acid);3-[2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzimidazol-1-yl]-1-(3,4,5-trimethoxyphenyl)propan-1-one

C41H46N4O12 — CID 6445897

IUPACbis((E)-but-2-enedioic acid);3-[2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzimidazol-1-yl]-1-(3,4,5-trimethoxyphenyl)propan-1-one
SMILESCOc1cc(C(=O)CCn2c(CN3CCN(C/C=C/c4ccccc4)CC3)nc3ccccc32)cc(OC)c1OC.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C33H38N4O4.2C4H4O4/c1-39-30-22-26(23-31(40-2)33(30)41-3)29(38)15-17-37-28-14-8-7-13-27(28)34-32(37)24-36-20-18-35(19-21-36)16-9-12-25-10-5-4-6-11-25;2*5-3(6)1-2-4(7)8/h4-14,22-23H,15-21,24H2,1-3H3;2*1-2H,(H,5,6)(H,7,8)/b12-9+;2*2-1+
InChIKeyZRLQSLWZIHVPOH-DVHCJWIYSA-N
MW786.84 g/mol
LogP4.59
Rot. Bonds16

About bis((E)-but-2-enedioic acid);3-[2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzimidazol-1-yl]-1-(3,4,5-trimethoxyphenyl)propan-1-one

bis((E)-but-2-enedioic acid);3-[2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzimidazol-1-yl]-1-(3,4,5-trimethoxyphenyl)propan-1-one (PubChem CID 6445897) has the molecular formula C41H46N4O12 and a molecular weight of 786.84 g/mol. Its IUPAC name is bis((E)-but-2-enedioic acid);3-[2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzimidazol-1-yl]-1-(3,4,5-trimethoxyphenyl)propan-1-one.

Molecular Properties

Compound Namebis((E)-but-2-enedioic acid);3-[2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzimidazol-1-yl]-1-(3,4,5-trimethoxyphenyl)propan-1-one
PubChem CID6445897
Molecular FormulaC41H46N4O12
Molecular Weight786.84 g/mol
Exact Mass786.31
IUPAC Namebis((E)-but-2-enedioic acid);3-[2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzimidazol-1-yl]-1-(3,4,5-trimethoxyphenyl)propan-1-one
SMILESCOc1cc(C(=O)CCn2c(CN3CCN(C/C=C/c4ccccc4)CC3)nc3ccccc32)cc(OC)c1OC.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C33H38N4O4.2C4H4O4/c1-39-30-22-26(23-31(40-2)33(30)41-3)29(38)15-17-37-28-14-8-7-13-27(28)34-32(37)24-36-20-18-35(19-21-36)16-9-12-25-10-5-4-6-11-25;2*5-3(6)1-2-4(7)8/h4-14,22-23H,15-21,24H2,1-3H3;2*1-2H,(H,5,6)(H,7,8)/b12-9+;2*2-1+
InChIKeyZRLQSLWZIHVPOH-DVHCJWIYSA-N
XLogP4.59
TPSA218.26 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.84
LogP ≤ 54.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis((E)-but-2-enedioic acid);3-[2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzimidazol-1-yl]-1-(3,4,5-trimethoxyphenyl)propan-1-one?
The IUPAC name of bis((E)-but-2-enedioic acid);3-[2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzimidazol-1-yl]-1-(3,4,5-trimethoxyphenyl)propan-1-one (CID 6445897) is bis((E)-but-2-enedioic acid);3-[2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzimidazol-1-yl]-1-(3,4,5-trimethoxyphenyl)propan-1-one.
What is the SMILES notation for bis((E)-but-2-enedioic acid);3-[2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzimidazol-1-yl]-1-(3,4,5-trimethoxyphenyl)propan-1-one?
The canonical SMILES for bis((E)-but-2-enedioic acid);3-[2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzimidazol-1-yl]-1-(3,4,5-trimethoxyphenyl)propan-1-one is COc1cc(C(=O)CCn2c(CN3CCN(C/C=C/c4ccccc4)CC3)nc3ccccc32)cc(OC)c1OC.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of bis((E)-but-2-enedioic acid);3-[2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzimidazol-1-yl]-1-(3,4,5-trimethoxyphenyl)propan-1-one?
The InChIKey is ZRLQSLWZIHVPOH-DVHCJWIYSA-N. The full InChI is InChI=1S/C33H38N4O4.2C4H4O4/c1-39-30-22-26(23-31(40-2)33(30)41-3)29(38)15-17-37-28-14-8-7-13-27(28)34-32(37)24-36-20-18-35(19-21-36)16-9-12-25-10-5-4-6-11-25;2*5-3(6)1-2-4(7)8/h4-14,22-23H,15-21,24H2,1-3H3;2*1-2H,(H,5,6)(H,7,8)/b12-9+;2*2-1+.
What are the key properties of bis((E)-but-2-enedioic acid);3-[2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzimidazol-1-yl]-1-(3,4,5-trimethoxyphenyl)propan-1-one?
bis((E)-but-2-enedioic acid);3-[2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzimidazol-1-yl]-1-(3,4,5-trimethoxyphenyl)propan-1-one has a molecular weight of 786.84 g/mol, XLogP of 4.59, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-but-2-enedioic acid);3-[2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzimidazol-1-yl]-1-(3,4,5-trimethoxyphenyl)propan-1-one is sourced from PubChem (CID 6445897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).