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

C19H17NO3 — CID 102366591

IUPAC4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1Cc2ccccc2/C=C\c2ccccc21
InChIInChI=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-
InChIKeyPMMQBJHKSUFZPX-KTKRTIGZSA-N
MW307.35 g/mol
LogP3.57
Rot. Bonds3

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 Name4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoic acid
PubChem CID102366591
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Name4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1Cc2ccccc2/C=C\c2ccccc21
InChIInChI=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-
InChIKeyPMMQBJHKSUFZPX-KTKRTIGZSA-N
XLogP3.57
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-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).