3-[4-(2-chloro-12-oxobenzo[d][1,2]benzodioxocin-5-ylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid

C24H24ClNO5 — CID 59654275

IUPAC3-[4-(2-chloro-12-oxobenzo[d][1,2]benzodioxocin-5-ylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(CN1CCC(=C2c3ccccc3OOC(=O)c3cc(Cl)ccc32)CC1)C(=O)O
InChIInChI=1S/C24H24ClNO5/c1-24(2,23(28)29)14-26-11-9-15(10-12-26)21-17-8-7-16(25)13-19(17)22(27)31-30-20-6-4-3-5-18(20)21/h3-8,13H,9-12,14H2,1-2H3,(H,28,29)
InChIKeyXBAOLBQJIZLMSM-UHFFFAOYSA-N
MW441.91 g/mol
LogP4.81
Rot. Bonds3

About 3-[4-(2-chloro-12-oxobenzo[d][1,2]benzodioxocin-5-ylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid

3-[4-(2-chloro-12-oxobenzo[d][1,2]benzodioxocin-5-ylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid (PubChem CID 59654275) has the molecular formula C24H24ClNO5 and a molecular weight of 441.91 g/mol. Its IUPAC name is 3-[4-(2-chloro-12-oxobenzo[d][1,2]benzodioxocin-5-ylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[4-(2-chloro-12-oxobenzo[d][1,2]benzodioxocin-5-ylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid
PubChem CID59654275
Molecular FormulaC24H24ClNO5
Molecular Weight441.91 g/mol
Exact Mass441.13
IUPAC Name3-[4-(2-chloro-12-oxobenzo[d][1,2]benzodioxocin-5-ylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(CN1CCC(=C2c3ccccc3OOC(=O)c3cc(Cl)ccc32)CC1)C(=O)O
InChIInChI=1S/C24H24ClNO5/c1-24(2,23(28)29)14-26-11-9-15(10-12-26)21-17-8-7-16(25)13-19(17)22(27)31-30-20-6-4-3-5-18(20)21/h3-8,13H,9-12,14H2,1-2H3,(H,28,29)
InChIKeyXBAOLBQJIZLMSM-UHFFFAOYSA-N
XLogP4.81
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.91
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-chloro-12-oxobenzo[d][1,2]benzodioxocin-5-ylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[4-(2-chloro-12-oxobenzo[d][1,2]benzodioxocin-5-ylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid (CID 59654275) is 3-[4-(2-chloro-12-oxobenzo[d][1,2]benzodioxocin-5-ylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[4-(2-chloro-12-oxobenzo[d][1,2]benzodioxocin-5-ylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[4-(2-chloro-12-oxobenzo[d][1,2]benzodioxocin-5-ylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid is CC(C)(CN1CCC(=C2c3ccccc3OOC(=O)c3cc(Cl)ccc32)CC1)C(=O)O.
What is the InChIKey of 3-[4-(2-chloro-12-oxobenzo[d][1,2]benzodioxocin-5-ylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid?
The InChIKey is XBAOLBQJIZLMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClNO5/c1-24(2,23(28)29)14-26-11-9-15(10-12-26)21-17-8-7-16(25)13-19(17)22(27)31-30-20-6-4-3-5-18(20)21/h3-8,13H,9-12,14H2,1-2H3,(H,28,29).
What are the key properties of 3-[4-(2-chloro-12-oxobenzo[d][1,2]benzodioxocin-5-ylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid?
3-[4-(2-chloro-12-oxobenzo[d][1,2]benzodioxocin-5-ylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid has a molecular weight of 441.91 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-chloro-12-oxobenzo[d][1,2]benzodioxocin-5-ylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 59654275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).