4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoic acid

C₁₉H₁₇NO₃ — CID 102366591

About 4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoic acid

4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoic acid (PubChem CID 102366591) has the molecular formula C₁₉H₁₇NO₃ and a molecular weight of 307.35 g/mol. Its IUPAC name is 4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoic acid
• PubChem CID: 102366591
• Molecular Formula: C₁₉H₁₇NO₃
• Molecular Weight: 307.35 g/mol
• Exact Mass: 307.12
• IUPAC Name: 4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoic acid
• SMILES: O=C(O)CCC(=O)N1Cc2ccccc2/C=C\c2ccccc21
• InChI: InChI=1S/C19H17NO3/c21-18(11-12-19(22)23)20-13-16-7-2-1-5-14(16)9-10-15-6-3-4-8-17(15)20/h1-10H,11-13H2,(H,22,23)/b10-9-
• InChIKey: PMMQBJHKSUFZPX-KTKRTIGZSA-N
• XLogP: 3.57
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	307.35
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoic acid?

The IUPAC name of 4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoic acid (CID 102366591) is 4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoic acid.

What is the SMILES notation for 4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoic acid?

The canonical SMILES for 4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)N1Cc2ccccc2/C=C\c2ccccc21.

What is the InChIKey of 4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoic acid?

The InChIKey is PMMQBJHKSUFZPX-KTKRTIGZSA-N. The full InChI is InChI=1S/C19H17NO3/c21-18(11-12-19(22)23)20-13-16-7-2-1-5-14(16)9-10-15-6-3-4-8-17(15)20/h1-10H,11-13H2,(H,22,23)/b10-9-.

What are the key properties of 4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoic acid?

4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoic acid has a molecular weight of 307.35 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoic acid is sourced from PubChem (CID 102366591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 102366591 — identifiers, structure, computed properties (public domain)

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