1-(2-benzo[d][1,3]benzodioxocin-5-ylideneethyl)piperidine-3-carboxylic acid

C22H23NO4 — CID 50852373

IUPAC1-(2-benzo[d][1,3]benzodioxocin-5-ylideneethyl)piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(CC=C2c3ccccc3OCOc3ccccc32)C1
InChIInChI=1S/C22H23NO4/c24-22(25)16-6-5-12-23(14-16)13-11-17-18-7-1-3-9-20(18)26-15-27-21-10-4-2-8-19(17)21/h1-4,7-11,16H,5-6,12-15H2,(H,24,25)
InChIKeyKJPNKXUULVXMSY-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.64
Rot. Bonds3

About 1-(2-benzo[d][1,3]benzodioxocin-5-ylideneethyl)piperidine-3-carboxylic acid

1-(2-benzo[d][1,3]benzodioxocin-5-ylideneethyl)piperidine-3-carboxylic acid (PubChem CID 50852373) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is 1-(2-benzo[d][1,3]benzodioxocin-5-ylideneethyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-benzo[d][1,3]benzodioxocin-5-ylideneethyl)piperidine-3-carboxylic acid
PubChem CID50852373
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name1-(2-benzo[d][1,3]benzodioxocin-5-ylideneethyl)piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(CC=C2c3ccccc3OCOc3ccccc32)C1
InChIInChI=1S/C22H23NO4/c24-22(25)16-6-5-12-23(14-16)13-11-17-18-7-1-3-9-20(18)26-15-27-21-10-4-2-8-19(17)21/h1-4,7-11,16H,5-6,12-15H2,(H,24,25)
InChIKeyKJPNKXUULVXMSY-UHFFFAOYSA-N
XLogP3.64
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(2-benzo[d][1,3]benzodioxocin-5-ylideneethyl)piperidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzo[d][1,3]benzodioxocin-5-ylideneethyl)piperidine-3-carboxylic acid?
The IUPAC name of 1-(2-benzo[d][1,3]benzodioxocin-5-ylideneethyl)piperidine-3-carboxylic acid (CID 50852373) is 1-(2-benzo[d][1,3]benzodioxocin-5-ylideneethyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-benzo[d][1,3]benzodioxocin-5-ylideneethyl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-(2-benzo[d][1,3]benzodioxocin-5-ylideneethyl)piperidine-3-carboxylic acid is O=C(O)C1CCCN(CC=C2c3ccccc3OCOc3ccccc32)C1.
What is the InChIKey of 1-(2-benzo[d][1,3]benzodioxocin-5-ylideneethyl)piperidine-3-carboxylic acid?
The InChIKey is KJPNKXUULVXMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4/c24-22(25)16-6-5-12-23(14-16)13-11-17-18-7-1-3-9-20(18)26-15-27-21-10-4-2-8-19(17)21/h1-4,7-11,16H,5-6,12-15H2,(H,24,25).
What are the key properties of 1-(2-benzo[d][1,3]benzodioxocin-5-ylideneethyl)piperidine-3-carboxylic acid?
1-(2-benzo[d][1,3]benzodioxocin-5-ylideneethyl)piperidine-3-carboxylic acid has a molecular weight of 365.43 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzo[d][1,3]benzodioxocin-5-ylideneethyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 50852373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).