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

C19H19NO3 — CID 176970130

IUPAC4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-hydroxybutanoic acid
SMILESO=C(O)CCC(O)N1Cc2ccccc2/C=C\c2ccccc21
InChIInChI=1S/C19H19NO3/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/h1-10,18,21H,11-13H2,(H,22,23)/b10-9-
InChIKeyPVICNPUUAWTPHX-KTKRTIGZSA-N
MW309.37 g/mol
LogP3.36
Rot. Bonds4

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

4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-hydroxybutanoic acid (PubChem CID 176970130) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-hydroxybutanoic acid
PubChem CID176970130
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-hydroxybutanoic acid
SMILESO=C(O)CCC(O)N1Cc2ccccc2/C=C\c2ccccc21
InChIInChI=1S/C19H19NO3/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/h1-10,18,21H,11-13H2,(H,22,23)/b10-9-
InChIKeyPVICNPUUAWTPHX-KTKRTIGZSA-N
XLogP3.36
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-hydroxybutanoic acid?
The IUPAC name of 4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-hydroxybutanoic acid (CID 176970130) is 4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-hydroxybutanoic acid.
What is the SMILES notation for 4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-hydroxybutanoic acid?
The canonical SMILES for 4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-hydroxybutanoic 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-hydroxybutanoic acid?
The InChIKey is PVICNPUUAWTPHX-KTKRTIGZSA-N. The full InChI is InChI=1S/C19H19NO3/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/h1-10,18,21H,11-13H2,(H,22,23)/b10-9-.
What are the key properties of 4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-hydroxybutanoic acid?
4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-hydroxybutanoic acid has a molecular weight of 309.37 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-hydroxybutanoic acid is sourced from PubChem (CID 176970130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).