5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-2-(2-pentoxyethoxycarbonyl)-1,3-benzodioxole-2-carboxylic acid

C27H34ClNO8 — CID 100937825

IUPAC5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-2-(2-pentoxyethoxycarbonyl)-1,3-benzodioxole-2-carboxylic acid
SMILESCCCCCOCCOC(=O)C1(C(=O)O)Oc2ccc(C[C@@H](C)NC[C@H](O)c3cccc(Cl)c3)cc2O1
InChIInChI=1S/C27H34ClNO8/c1-3-4-5-11-34-12-13-35-26(33)27(25(31)32)36-23-10-9-19(15-24(23)37-27)14-18(2)29-17-22(30)20-7-6-8-21(28)16-20/h6-10,15-16,18,22,29-30H,3-5,11-14,17H2,1-2H3,(H,31,32)/t18-,22+,27?/m1/s1
InChIKeySZLVMQIRDQRKPI-MUPKGOSDSA-N
MW536.02 g/mol
LogP3.90
Rot. Bonds15

About 5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-2-(2-pentoxyethoxycarbonyl)-1,3-benzodioxole-2-carboxylic acid

5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-2-(2-pentoxyethoxycarbonyl)-1,3-benzodioxole-2-carboxylic acid (PubChem CID 100937825) has the molecular formula C27H34ClNO8 and a molecular weight of 536.02 g/mol. Its IUPAC name is 5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-2-(2-pentoxyethoxycarbonyl)-1,3-benzodioxole-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-2-(2-pentoxyethoxycarbonyl)-1,3-benzodioxole-2-carboxylic acid
PubChem CID100937825
Molecular FormulaC27H34ClNO8
Molecular Weight536.02 g/mol
Exact Mass535.20
IUPAC Name5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-2-(2-pentoxyethoxycarbonyl)-1,3-benzodioxole-2-carboxylic acid
SMILESCCCCCOCCOC(=O)C1(C(=O)O)Oc2ccc(C[C@@H](C)NC[C@H](O)c3cccc(Cl)c3)cc2O1
InChIInChI=1S/C27H34ClNO8/c1-3-4-5-11-34-12-13-35-26(33)27(25(31)32)36-23-10-9-19(15-24(23)37-27)14-18(2)29-17-22(30)20-7-6-8-21(28)16-20/h6-10,15-16,18,22,29-30H,3-5,11-14,17H2,1-2H3,(H,31,32)/t18-,22+,27?/m1/s1
InChIKeySZLVMQIRDQRKPI-MUPKGOSDSA-N
XLogP3.90
TPSA123.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.02
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

bis(2-pentoxyethyl) 5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 100937824
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
dioctyl 4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 139836519
5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 4281354
bis(3-phenylprop-2-enyl) 5-[(2R)-2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 67581074
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-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid
CID 23434356
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

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-2-(2-pentoxyethoxycarbonyl)-1,3-benzodioxole-2-carboxylic acid?
The IUPAC name of 5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-2-(2-pentoxyethoxycarbonyl)-1,3-benzodioxole-2-carboxylic acid (CID 100937825) is 5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-2-(2-pentoxyethoxycarbonyl)-1,3-benzodioxole-2-carboxylic acid.
What is the SMILES notation for 5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-2-(2-pentoxyethoxycarbonyl)-1,3-benzodioxole-2-carboxylic acid?
The canonical SMILES for 5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-2-(2-pentoxyethoxycarbonyl)-1,3-benzodioxole-2-carboxylic acid is CCCCCOCCOC(=O)C1(C(=O)O)Oc2ccc(C[C@@H](C)NC[C@H](O)c3cccc(Cl)c3)cc2O1.
What is the InChIKey of 5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-2-(2-pentoxyethoxycarbonyl)-1,3-benzodioxole-2-carboxylic acid?
The InChIKey is SZLVMQIRDQRKPI-MUPKGOSDSA-N. The full InChI is InChI=1S/C27H34ClNO8/c1-3-4-5-11-34-12-13-35-26(33)27(25(31)32)36-23-10-9-19(15-24(23)37-27)14-18(2)29-17-22(30)20-7-6-8-21(28)16-20/h6-10,15-16,18,22,29-30H,3-5,11-14,17H2,1-2H3,(H,31,32)/t18-,22+,27?/m1/s1.
What are the key properties of 5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-2-(2-pentoxyethoxycarbonyl)-1,3-benzodioxole-2-carboxylic acid?
5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-2-(2-pentoxyethoxycarbonyl)-1,3-benzodioxole-2-carboxylic acid has a molecular weight of 536.02 g/mol, XLogP of 3.90, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-2-(2-pentoxyethoxycarbonyl)-1,3-benzodioxole-2-carboxylic acid is sourced from PubChem (CID 100937825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).