2-(6H-benzo[b][1,4]benzodioxepin-6-yl)-N,N-diethylethanamine;(E)-but-2-enedioic acid

C23H27NO6 — CID 6448100

IUPAC2-(6H-benzo[b][1,4]benzodioxepin-6-yl)-N,N-diethylethanamine;(E)-but-2-enedioic acid
SMILESCCN(CC)CCC1Oc2ccccc2Oc2ccccc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H23NO2.C4H4O4/c1-3-20(4-2)14-13-17-15-9-5-6-10-16(15)21-18-11-7-8-12-19(18)22-17;5-3(6)1-2-4(7)8/h5-12,17H,3-4,13-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyQBUZVLCPPAHMJG-WLHGVMLRSA-N
MW413.47 g/mol
LogP4.36
Rot. Bonds7

About 2-(6H-benzo[b][1,4]benzodioxepin-6-yl)-N,N-diethylethanamine;(E)-but-2-enedioic acid

2-(6H-benzo[b][1,4]benzodioxepin-6-yl)-N,N-diethylethanamine;(E)-but-2-enedioic acid (PubChem CID 6448100) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is 2-(6H-benzo[b][1,4]benzodioxepin-6-yl)-N,N-diethylethanamine;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name2-(6H-benzo[b][1,4]benzodioxepin-6-yl)-N,N-diethylethanamine;(E)-but-2-enedioic acid
PubChem CID6448100
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Name2-(6H-benzo[b][1,4]benzodioxepin-6-yl)-N,N-diethylethanamine;(E)-but-2-enedioic acid
SMILESCCN(CC)CCC1Oc2ccccc2Oc2ccccc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H23NO2.C4H4O4/c1-3-20(4-2)14-13-17-15-9-5-6-10-16(15)21-18-11-7-8-12-19(18)22-17;5-3(6)1-2-4(7)8/h5-12,17H,3-4,13-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyQBUZVLCPPAHMJG-WLHGVMLRSA-N
XLogP4.36
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-(6H-benzo[b][1,4]benzodioxepin-6-yl)-N,N-diethylethanamine;(E)-but-2-enedioic acid?
The IUPAC name of 2-(6H-benzo[b][1,4]benzodioxepin-6-yl)-N,N-diethylethanamine;(E)-but-2-enedioic acid (CID 6448100) is 2-(6H-benzo[b][1,4]benzodioxepin-6-yl)-N,N-diethylethanamine;(E)-but-2-enedioic acid.
What is the SMILES notation for 2-(6H-benzo[b][1,4]benzodioxepin-6-yl)-N,N-diethylethanamine;(E)-but-2-enedioic acid?
The canonical SMILES for 2-(6H-benzo[b][1,4]benzodioxepin-6-yl)-N,N-diethylethanamine;(E)-but-2-enedioic acid is CCN(CC)CCC1Oc2ccccc2Oc2ccccc21.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 2-(6H-benzo[b][1,4]benzodioxepin-6-yl)-N,N-diethylethanamine;(E)-but-2-enedioic acid?
The InChIKey is QBUZVLCPPAHMJG-WLHGVMLRSA-N. The full InChI is InChI=1S/C19H23NO2.C4H4O4/c1-3-20(4-2)14-13-17-15-9-5-6-10-16(15)21-18-11-7-8-12-19(18)22-17;5-3(6)1-2-4(7)8/h5-12,17H,3-4,13-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 2-(6H-benzo[b][1,4]benzodioxepin-6-yl)-N,N-diethylethanamine;(E)-but-2-enedioic acid?
2-(6H-benzo[b][1,4]benzodioxepin-6-yl)-N,N-diethylethanamine;(E)-but-2-enedioic acid has a molecular weight of 413.47 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6H-benzo[b][1,4]benzodioxepin-6-yl)-N,N-diethylethanamine;(E)-but-2-enedioic acid is sourced from PubChem (CID 6448100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).