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

C42H48N4O10 — CID 6445899

IUPACbis((E)-but-2-enedioic acid);1-(4-butoxyphenyl)-3-[2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzimidazol-1-yl]propan-1-one
SMILESCCCCOc1ccc(C(=O)CCn2c(CN3CCN(C/C=C/c4ccccc4)CC3)nc3ccccc32)cc1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C34H40N4O2.2C4H4O4/c1-2-3-26-40-30-17-15-29(16-18-30)33(39)19-21-38-32-14-8-7-13-31(32)35-34(38)27-37-24-22-36(23-25-37)20-9-12-28-10-5-4-6-11-28;2*5-3(6)1-2-4(7)8/h4-18H,2-3,19-27H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b12-9+;2*2-1+
InChIKeyKHSMDDKVOCDBEN-DVHCJWIYSA-N
MW768.86 g/mol
LogP5.74
Rot. Bonds17

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

bis((E)-but-2-enedioic acid);1-(4-butoxyphenyl)-3-[2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzimidazol-1-yl]propan-1-one (PubChem CID 6445899) has the molecular formula C42H48N4O10 and a molecular weight of 768.86 g/mol. Its IUPAC name is bis((E)-but-2-enedioic acid);1-(4-butoxyphenyl)-3-[2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzimidazol-1-yl]propan-1-one.

Molecular Properties

Compound Namebis((E)-but-2-enedioic acid);1-(4-butoxyphenyl)-3-[2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzimidazol-1-yl]propan-1-one
PubChem CID6445899
Molecular FormulaC42H48N4O10
Molecular Weight768.86 g/mol
Exact Mass768.34
IUPAC Namebis((E)-but-2-enedioic acid);1-(4-butoxyphenyl)-3-[2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzimidazol-1-yl]propan-1-one
SMILESCCCCOc1ccc(C(=O)CCn2c(CN3CCN(C/C=C/c4ccccc4)CC3)nc3ccccc32)cc1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C34H40N4O2.2C4H4O4/c1-2-3-26-40-30-17-15-29(16-18-30)33(39)19-21-38-32-14-8-7-13-31(32)35-34(38)27-37-24-22-36(23-25-37)20-9-12-28-10-5-4-6-11-28;2*5-3(6)1-2-4(7)8/h4-18H,2-3,19-27H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b12-9+;2*2-1+
InChIKeyKHSMDDKVOCDBEN-DVHCJWIYSA-N
XLogP5.74
TPSA199.80 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.86
LogP ≤ 55.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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);1-(4-butoxyphenyl)-3-[2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzimidazol-1-yl]propan-1-one?
The IUPAC name of bis((E)-but-2-enedioic acid);1-(4-butoxyphenyl)-3-[2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzimidazol-1-yl]propan-1-one (CID 6445899) is bis((E)-but-2-enedioic acid);1-(4-butoxyphenyl)-3-[2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzimidazol-1-yl]propan-1-one.
What is the SMILES notation for bis((E)-but-2-enedioic acid);1-(4-butoxyphenyl)-3-[2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzimidazol-1-yl]propan-1-one?
The canonical SMILES for bis((E)-but-2-enedioic acid);1-(4-butoxyphenyl)-3-[2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzimidazol-1-yl]propan-1-one is CCCCOc1ccc(C(=O)CCn2c(CN3CCN(C/C=C/c4ccccc4)CC3)nc3ccccc32)cc1.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);1-(4-butoxyphenyl)-3-[2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzimidazol-1-yl]propan-1-one?
The InChIKey is KHSMDDKVOCDBEN-DVHCJWIYSA-N. The full InChI is InChI=1S/C34H40N4O2.2C4H4O4/c1-2-3-26-40-30-17-15-29(16-18-30)33(39)19-21-38-32-14-8-7-13-31(32)35-34(38)27-37-24-22-36(23-25-37)20-9-12-28-10-5-4-6-11-28;2*5-3(6)1-2-4(7)8/h4-18H,2-3,19-27H2,1H3;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);1-(4-butoxyphenyl)-3-[2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzimidazol-1-yl]propan-1-one?
bis((E)-but-2-enedioic acid);1-(4-butoxyphenyl)-3-[2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzimidazol-1-yl]propan-1-one has a molecular weight of 768.86 g/mol, XLogP of 5.74, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-but-2-enedioic acid);1-(4-butoxyphenyl)-3-[2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzimidazol-1-yl]propan-1-one is sourced from PubChem (CID 6445899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).