4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid

C20H20ClNO7 — CID 23434356

IUPAC4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid
SMILESCC(Cc1cccc2c1OC(C(=O)O)(C(=O)O)O2)NCC(O)c1cccc(Cl)c1
InChIInChI=1S/C20H20ClNO7/c1-11(22-10-15(23)12-4-2-6-14(21)9-12)8-13-5-3-7-16-17(13)29-20(28-16,18(24)25)19(26)27/h2-7,9,11,15,22-23H,8,10H2,1H3,(H,24,25)(H,26,27)
InChIKeyVIRGTUMSCADPJK-UHFFFAOYSA-N
MW421.83 g/mol
LogP2.23
Rot. Bonds8

About 4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid

4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid (PubChem CID 23434356) has the molecular formula C20H20ClNO7 and a molecular weight of 421.83 g/mol. Its IUPAC name is 4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid.

Molecular Properties

Compound Name4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid
PubChem CID23434356
Molecular FormulaC20H20ClNO7
Molecular Weight421.83 g/mol
Exact Mass421.09
IUPAC Name4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid
SMILESCC(Cc1cccc2c1OC(C(=O)O)(C(=O)O)O2)NCC(O)c1cccc(Cl)c1
InChIInChI=1S/C20H20ClNO7/c1-11(22-10-15(23)12-4-2-6-14(21)9-12)8-13-5-3-7-16-17(13)29-20(28-16,18(24)25)19(26)27/h2-7,9,11,15,22-23H,8,10H2,1H3,(H,24,25)(H,26,27)
InChIKeyVIRGTUMSCADPJK-UHFFFAOYSA-N
XLogP2.23
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.83
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid
CID 54394047
dibenzyl 4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 139836520
dioctyl 4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 139836519
5-[(3R)-3-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]butyl]-1,3-benzodioxole-2,2-dicarboxylic acid
CID 67741515
5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 4281354
5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-2-(2,2-diphenylethoxycarbonyl)-1,3-benzodioxole-2-carboxylic acid;hydrochloride
CID 172837234
5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-2-(dibutylcarbamoyl)-1,3-benzodioxole-2-carboxylic acid
CID 67587984
dibenzyl 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 54439365
5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-2-(2-pentoxyethoxycarbonyl)-1,3-benzodioxole-2-carboxylic acid
CID 100937825
bis(3-phenylprop-2-enyl) 5-[(2R)-2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 67581074
5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-dihydroindene-2,2-dicarboxylic acid;dihydrochloride
CID 67741616
5-[2-[[2-[3-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid
CID 18996363

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid?
The IUPAC name of 4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid (CID 23434356) is 4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid.
What is the SMILES notation for 4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid?
The canonical SMILES for 4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid is CC(Cc1cccc2c1OC(C(=O)O)(C(=O)O)O2)NCC(O)c1cccc(Cl)c1.
What is the InChIKey of 4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid?
The InChIKey is VIRGTUMSCADPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO7/c1-11(22-10-15(23)12-4-2-6-14(21)9-12)8-13-5-3-7-16-17(13)29-20(28-16,18(24)25)19(26)27/h2-7,9,11,15,22-23H,8,10H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid?
4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid has a molecular weight of 421.83 g/mol, XLogP of 2.23, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid is sourced from PubChem (CID 23434356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).