bis(1-(benzo[b][1]benzoxepin-5-ylmethyl)-4-(4-methoxyphenyl)piperazine);but-2-enedioic acid

C56H56N4O8 — CID 173328600

IUPACbis(1-(benzo[b][1]benzoxepin-5-ylmethyl)-4-(4-methoxyphenyl)piperazine);but-2-enedioic acid
SMILESCOc1ccc(N2CCN(CC3=Cc4ccccc4Oc4ccccc43)CC2)cc1.COc1ccc(N2CCN(CC3=Cc4ccccc4Oc4ccccc43)CC2)cc1.O=C(O)C=CC(=O)O
InChIInChI=1S/2C26H26N2O2.C4H4O4/c2*1-29-23-12-10-22(11-13-23)28-16-14-27(15-17-28)19-21-18-20-6-2-4-8-25(20)30-26-9-5-3-7-24(21)26;5-3(6)1-2-4(7)8/h2*2-13,18H,14-17,19H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyVLORGKBAWRAMLP-UHFFFAOYSA-N
MW913.08 g/mol
LogP10.04
Rot. Bonds10

About bis(1-(benzo[b][1]benzoxepin-5-ylmethyl)-4-(4-methoxyphenyl)piperazine);but-2-enedioic acid

bis(1-(benzo[b][1]benzoxepin-5-ylmethyl)-4-(4-methoxyphenyl)piperazine);but-2-enedioic acid (PubChem CID 173328600) has the molecular formula C56H56N4O8 and a molecular weight of 913.08 g/mol. Its IUPAC name is bis(1-(benzo[b][1]benzoxepin-5-ylmethyl)-4-(4-methoxyphenyl)piperazine);but-2-enedioic acid.

Molecular Properties

Compound Namebis(1-(benzo[b][1]benzoxepin-5-ylmethyl)-4-(4-methoxyphenyl)piperazine);but-2-enedioic acid
PubChem CID173328600
Molecular FormulaC56H56N4O8
Molecular Weight913.08 g/mol
Exact Mass912.41
IUPAC Namebis(1-(benzo[b][1]benzoxepin-5-ylmethyl)-4-(4-methoxyphenyl)piperazine);but-2-enedioic acid
SMILESCOc1ccc(N2CCN(CC3=Cc4ccccc4Oc4ccccc43)CC2)cc1.COc1ccc(N2CCN(CC3=Cc4ccccc4Oc4ccccc43)CC2)cc1.O=C(O)C=CC(=O)O
InChIInChI=1S/2C26H26N2O2.C4H4O4/c2*1-29-23-12-10-22(11-13-23)28-16-14-27(15-17-28)19-21-18-20-6-2-4-8-25(20)30-26-9-5-3-7-24(21)26;5-3(6)1-2-4(7)8/h2*2-13,18H,14-17,19H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyVLORGKBAWRAMLP-UHFFFAOYSA-N
XLogP10.04
TPSA124.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.08
LogP ≤ 510.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

bis(1-(benzo[b][1]benzoxepin-5-ylmethyl)-3,6-dihydro-2H-pyridine);but-2-enedioic acid
CID 173328589
(4-benzylpiperazin-1-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 108989482
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N,N-diphenylacetamide
CID 3040739
2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-phenylethanone
CID 863811
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(2-phenylphenyl)acetamide
CID 8587774
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)acetamide
CID 6470922
2-[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]phenyl]acetic acid;dihydrochloride
CID 139735158
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(2-phenoxyethyl)acetamide
CID 18196239
methyl (3S)-3-(2H-chromen-3-yl)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]propanoate
CID 124877586
2-(4-benzyl-1,4-diazepan-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 46514228
but-2-enedioic acid;2-methylpropyl N-[1-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenylmethyl)piperidin-4-yl]-N-methylcarbamate
CID 67858262
N-benzyl-5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]furan-2-carboxamide
CID 42858729

Frequently Asked Questions

What is the IUPAC name of bis(1-(benzo[b][1]benzoxepin-5-ylmethyl)-4-(4-methoxyphenyl)piperazine);but-2-enedioic acid?
The IUPAC name of bis(1-(benzo[b][1]benzoxepin-5-ylmethyl)-4-(4-methoxyphenyl)piperazine);but-2-enedioic acid (CID 173328600) is bis(1-(benzo[b][1]benzoxepin-5-ylmethyl)-4-(4-methoxyphenyl)piperazine);but-2-enedioic acid.
What is the SMILES notation for bis(1-(benzo[b][1]benzoxepin-5-ylmethyl)-4-(4-methoxyphenyl)piperazine);but-2-enedioic acid?
The canonical SMILES for bis(1-(benzo[b][1]benzoxepin-5-ylmethyl)-4-(4-methoxyphenyl)piperazine);but-2-enedioic acid is COc1ccc(N2CCN(CC3=Cc4ccccc4Oc4ccccc43)CC2)cc1.COc1ccc(N2CCN(CC3=Cc4ccccc4Oc4ccccc43)CC2)cc1.O=C(O)C=CC(=O)O.
What is the InChIKey of bis(1-(benzo[b][1]benzoxepin-5-ylmethyl)-4-(4-methoxyphenyl)piperazine);but-2-enedioic acid?
The InChIKey is VLORGKBAWRAMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H26N2O2.C4H4O4/c2*1-29-23-12-10-22(11-13-23)28-16-14-27(15-17-28)19-21-18-20-6-2-4-8-25(20)30-26-9-5-3-7-24(21)26;5-3(6)1-2-4(7)8/h2*2-13,18H,14-17,19H2,1H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of bis(1-(benzo[b][1]benzoxepin-5-ylmethyl)-4-(4-methoxyphenyl)piperazine);but-2-enedioic acid?
bis(1-(benzo[b][1]benzoxepin-5-ylmethyl)-4-(4-methoxyphenyl)piperazine);but-2-enedioic acid has a molecular weight of 913.08 g/mol, XLogP of 10.04, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(benzo[b][1]benzoxepin-5-ylmethyl)-4-(4-methoxyphenyl)piperazine);but-2-enedioic acid is sourced from PubChem (CID 173328600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).