bis(1-(benzo[b][1]benzoxepin-5-ylmethyl)-3,6-dihydro-2H-pyridine);but-2-enedioic acid

C44H42N2O6 — CID 173328589

IUPACbis(1-(benzo[b][1]benzoxepin-5-ylmethyl)-3,6-dihydro-2H-pyridine);but-2-enedioic acid
SMILESC1=CCN(CC2=Cc3ccccc3Oc3ccccc32)CC1.C1=CCN(CC2=Cc3ccccc3Oc3ccccc32)CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/2C20H19NO.C4H4O4/c2*1-6-12-21(13-7-1)15-17-14-16-8-2-4-10-19(16)22-20-11-5-3-9-18(17)20;5-3(6)1-2-4(7)8/h2*1-6,8-11,14H,7,12-13,15H2;1-2H,(H,5,6)(H,7,8)
InChIKeyROEXIMBOWDANST-UHFFFAOYSA-N
MW694.83 g/mol
LogP8.90
Rot. Bonds6

About bis(1-(benzo[b][1]benzoxepin-5-ylmethyl)-3,6-dihydro-2H-pyridine);but-2-enedioic acid

bis(1-(benzo[b][1]benzoxepin-5-ylmethyl)-3,6-dihydro-2H-pyridine);but-2-enedioic acid (PubChem CID 173328589) has the molecular formula C44H42N2O6 and a molecular weight of 694.83 g/mol. Its IUPAC name is bis(1-(benzo[b][1]benzoxepin-5-ylmethyl)-3,6-dihydro-2H-pyridine);but-2-enedioic acid.

Molecular Properties

Compound Namebis(1-(benzo[b][1]benzoxepin-5-ylmethyl)-3,6-dihydro-2H-pyridine);but-2-enedioic acid
PubChem CID173328589
Molecular FormulaC44H42N2O6
Molecular Weight694.83 g/mol
Exact Mass694.30
IUPAC Namebis(1-(benzo[b][1]benzoxepin-5-ylmethyl)-3,6-dihydro-2H-pyridine);but-2-enedioic acid
SMILESC1=CCN(CC2=Cc3ccccc3Oc3ccccc32)CC1.C1=CCN(CC2=Cc3ccccc3Oc3ccccc32)CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/2C20H19NO.C4H4O4/c2*1-6-12-21(13-7-1)15-17-14-16-8-2-4-10-19(16)22-20-11-5-3-9-18(17)20;5-3(6)1-2-4(7)8/h2*1-6,8-11,14H,7,12-13,15H2;1-2H,(H,5,6)(H,7,8)
InChIKeyROEXIMBOWDANST-UHFFFAOYSA-N
XLogP8.90
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.83
LogP ≤ 58.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(1-(benzo[b][1]benzoxepin-5-ylmethyl)-3,6-dihydro-2H-pyridine);but-2-enedioic acid?
The IUPAC name of bis(1-(benzo[b][1]benzoxepin-5-ylmethyl)-3,6-dihydro-2H-pyridine);but-2-enedioic acid (CID 173328589) is bis(1-(benzo[b][1]benzoxepin-5-ylmethyl)-3,6-dihydro-2H-pyridine);but-2-enedioic acid.
What is the SMILES notation for bis(1-(benzo[b][1]benzoxepin-5-ylmethyl)-3,6-dihydro-2H-pyridine);but-2-enedioic acid?
The canonical SMILES for bis(1-(benzo[b][1]benzoxepin-5-ylmethyl)-3,6-dihydro-2H-pyridine);but-2-enedioic acid is C1=CCN(CC2=Cc3ccccc3Oc3ccccc32)CC1.C1=CCN(CC2=Cc3ccccc3Oc3ccccc32)CC1.O=C(O)C=CC(=O)O.
What is the InChIKey of bis(1-(benzo[b][1]benzoxepin-5-ylmethyl)-3,6-dihydro-2H-pyridine);but-2-enedioic acid?
The InChIKey is ROEXIMBOWDANST-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H19NO.C4H4O4/c2*1-6-12-21(13-7-1)15-17-14-16-8-2-4-10-19(16)22-20-11-5-3-9-18(17)20;5-3(6)1-2-4(7)8/h2*1-6,8-11,14H,7,12-13,15H2;1-2H,(H,5,6)(H,7,8).
What are the key properties of bis(1-(benzo[b][1]benzoxepin-5-ylmethyl)-3,6-dihydro-2H-pyridine);but-2-enedioic acid?
bis(1-(benzo[b][1]benzoxepin-5-ylmethyl)-3,6-dihydro-2H-pyridine);but-2-enedioic acid has a molecular weight of 694.83 g/mol, XLogP of 8.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(benzo[b][1]benzoxepin-5-ylmethyl)-3,6-dihydro-2H-pyridine);but-2-enedioic acid is sourced from PubChem (CID 173328589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).