(3Z)-2-(2-ethoxyethyl)-1-oxo-3-phenyl-5,6-dihydro-2-benzazocine-5-carboxylic acid

C22H23NO4 — CID 54763063

IUPAC(3Z)-2-(2-ethoxyethyl)-1-oxo-3-phenyl-5,6-dihydro-2-benzazocine-5-carboxylic acid
SMILESCCOCCN1C(=O)c2ccccc2CC(C(=O)O)/C=C\1c1ccccc1
InChIInChI=1S/C22H23NO4/c1-2-27-13-12-23-20(16-8-4-3-5-9-16)15-18(22(25)26)14-17-10-6-7-11-19(17)21(23)24/h3-11,15,18H,2,12-14H2,1H3,(H,25,26)/b20-15-
InChIKeyOLVKXYJZGINAHI-HKWRFOASSA-N
MW365.43 g/mol
LogP3.46
Rot. Bonds6

About (3Z)-2-(2-ethoxyethyl)-1-oxo-3-phenyl-5,6-dihydro-2-benzazocine-5-carboxylic acid

(3Z)-2-(2-ethoxyethyl)-1-oxo-3-phenyl-5,6-dihydro-2-benzazocine-5-carboxylic acid (PubChem CID 54763063) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is (3Z)-2-(2-ethoxyethyl)-1-oxo-3-phenyl-5,6-dihydro-2-benzazocine-5-carboxylic acid.

Molecular Properties

Compound Name(3Z)-2-(2-ethoxyethyl)-1-oxo-3-phenyl-5,6-dihydro-2-benzazocine-5-carboxylic acid
PubChem CID54763063
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name(3Z)-2-(2-ethoxyethyl)-1-oxo-3-phenyl-5,6-dihydro-2-benzazocine-5-carboxylic acid
SMILESCCOCCN1C(=O)c2ccccc2CC(C(=O)O)/C=C\1c1ccccc1
InChIInChI=1S/C22H23NO4/c1-2-27-13-12-23-20(16-8-4-3-5-9-16)15-18(22(25)26)14-17-10-6-7-11-19(17)21(23)24/h3-11,15,18H,2,12-14H2,1H3,(H,25,26)/b20-15-
InChIKeyOLVKXYJZGINAHI-HKWRFOASSA-N
XLogP3.46
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-2-(2-ethoxyethyl)-1-oxo-3-phenyl-5,6-dihydro-2-benzazocine-5-carboxylic acid?
The IUPAC name of (3Z)-2-(2-ethoxyethyl)-1-oxo-3-phenyl-5,6-dihydro-2-benzazocine-5-carboxylic acid (CID 54763063) is (3Z)-2-(2-ethoxyethyl)-1-oxo-3-phenyl-5,6-dihydro-2-benzazocine-5-carboxylic acid.
What is the SMILES notation for (3Z)-2-(2-ethoxyethyl)-1-oxo-3-phenyl-5,6-dihydro-2-benzazocine-5-carboxylic acid?
The canonical SMILES for (3Z)-2-(2-ethoxyethyl)-1-oxo-3-phenyl-5,6-dihydro-2-benzazocine-5-carboxylic acid is CCOCCN1C(=O)c2ccccc2CC(C(=O)O)/C=C\1c1ccccc1.
What is the InChIKey of (3Z)-2-(2-ethoxyethyl)-1-oxo-3-phenyl-5,6-dihydro-2-benzazocine-5-carboxylic acid?
The InChIKey is OLVKXYJZGINAHI-HKWRFOASSA-N. The full InChI is InChI=1S/C22H23NO4/c1-2-27-13-12-23-20(16-8-4-3-5-9-16)15-18(22(25)26)14-17-10-6-7-11-19(17)21(23)24/h3-11,15,18H,2,12-14H2,1H3,(H,25,26)/b20-15-.
What are the key properties of (3Z)-2-(2-ethoxyethyl)-1-oxo-3-phenyl-5,6-dihydro-2-benzazocine-5-carboxylic acid?
(3Z)-2-(2-ethoxyethyl)-1-oxo-3-phenyl-5,6-dihydro-2-benzazocine-5-carboxylic acid has a molecular weight of 365.43 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-2-(2-ethoxyethyl)-1-oxo-3-phenyl-5,6-dihydro-2-benzazocine-5-carboxylic acid is sourced from PubChem (CID 54763063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).