dibenzyl 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate

C34H32ClNO7 — CID 54439365

IUPACdibenzyl 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
SMILESCC(Cc1ccc2c(c1)OC(C(=O)OCc1ccccc1)(C(=O)OCc1ccccc1)O2)NCC(O)c1cccc(Cl)c1
InChIInChI=1S/C34H32ClNO7/c1-23(36-20-29(37)27-13-8-14-28(35)19-27)17-26-15-16-30-31(18-26)43-34(42-30,32(38)40-21-24-9-4-2-5-10-24)33(39)41-22-25-11-6-3-7-12-25/h2-16,18-19,23,29,36-37H,17,20-22H2,1H3
InChIKeyWMZLOAORDSQZFM-UHFFFAOYSA-N
MW602.08 g/mol
LogP5.55
Rot. Bonds12

About dibenzyl 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate

dibenzyl 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate (PubChem CID 54439365) has the molecular formula C34H32ClNO7 and a molecular weight of 602.08 g/mol. Its IUPAC name is dibenzyl 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
PubChem CID54439365
Molecular FormulaC34H32ClNO7
Molecular Weight602.08 g/mol
Exact Mass601.19
IUPAC Namedibenzyl 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
SMILESCC(Cc1ccc2c(c1)OC(C(=O)OCc1ccccc1)(C(=O)OCc1ccccc1)O2)NCC(O)c1cccc(Cl)c1
InChIInChI=1S/C34H32ClNO7/c1-23(36-20-29(37)27-13-8-14-28(35)19-27)17-26-15-16-30-31(18-26)43-34(42-30,32(38)40-21-24-9-4-2-5-10-24)33(39)41-22-25-11-6-3-7-12-25/h2-16,18-19,23,29,36-37H,17,20-22H2,1H3
InChIKeyWMZLOAORDSQZFM-UHFFFAOYSA-N
XLogP5.55
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.08
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dibenzyl 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate with MolForge

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

Launch Full Analysis

Related Compounds

5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-2-(2,2-diphenylethoxycarbonyl)-1,3-benzodioxole-2-carboxylic acid;hydrochloride
CID 172837234
dibenzyl 4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 139836520
bis(3-phenylprop-2-enyl) 5-[(2R)-2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 67581074
5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 4281354
bis(2-pentoxyethyl) 5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 100937824
5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-2-(2-pentoxyethoxycarbonyl)-1,3-benzodioxole-2-carboxylic acid
CID 100937825
5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-2-(dibutylcarbamoyl)-1,3-benzodioxole-2-carboxylic acid
CID 67587984
5-[(3R)-3-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]butyl]-1,3-benzodioxole-2,2-dicarboxylic acid
CID 67741515
5-[2-[[2-[3-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid
CID 18996363
4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid
CID 54394047
4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid
CID 23434356
dioctyl 4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 139836519

Frequently Asked Questions

What is the IUPAC name of dibenzyl 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate?
The IUPAC name of dibenzyl 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate (CID 54439365) is dibenzyl 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate.
What is the SMILES notation for dibenzyl 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate?
The canonical SMILES for dibenzyl 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate is CC(Cc1ccc2c(c1)OC(C(=O)OCc1ccccc1)(C(=O)OCc1ccccc1)O2)NCC(O)c1cccc(Cl)c1.
What is the InChIKey of dibenzyl 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate?
The InChIKey is WMZLOAORDSQZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32ClNO7/c1-23(36-20-29(37)27-13-8-14-28(35)19-27)17-26-15-16-30-31(18-26)43-34(42-30,32(38)40-21-24-9-4-2-5-10-24)33(39)41-22-25-11-6-3-7-12-25/h2-16,18-19,23,29,36-37H,17,20-22H2,1H3.
What are the key properties of dibenzyl 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate?
dibenzyl 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate has a molecular weight of 602.08 g/mol, XLogP of 5.55, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate is sourced from PubChem (CID 54439365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).