5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-(1,3-diethoxy-1,3-dioxopropan-2-yl)oxycarbonyl-1,3-benzodioxole-2-carboxylic acid

C32H38ClNO13 — CID 70342439

IUPAC5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-(1,3-diethoxy-1,3-dioxopropan-2-yl)oxycarbonyl-1,3-benzodioxole-2-carboxylic acid
SMILESCCOC(=O)C(OC(=O)C1(C(=O)O)Oc2ccc(CC(C)N(CC(O)c3cccc(Cl)c3)C(=O)OC(C)(C)C)cc2O1)C(=O)OCC
InChIInChI=1S/C32H38ClNO13/c1-7-42-26(36)25(27(37)43-8-2)44-29(40)32(28(38)39)45-23-13-12-19(15-24(23)46-32)14-18(3)34(30(41)47-31(4,5)6)17-22(35)20-10-9-11-21(33)16-20/h9-13,15-16,18,22,25,35H,7-8,14,17H2,1-6H3,(H,38,39)
InChIKeyLMSYFMRQJTXODT-UHFFFAOYSA-N
MW680.10 g/mol
LogP3.83
Rot. Bonds13

About 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-(1,3-diethoxy-1,3-dioxopropan-2-yl)oxycarbonyl-1,3-benzodioxole-2-carboxylic acid

5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-(1,3-diethoxy-1,3-dioxopropan-2-yl)oxycarbonyl-1,3-benzodioxole-2-carboxylic acid (PubChem CID 70342439) has the molecular formula C32H38ClNO13 and a molecular weight of 680.10 g/mol. Its IUPAC name is 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-(1,3-diethoxy-1,3-dioxopropan-2-yl)oxycarbonyl-1,3-benzodioxole-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-(1,3-diethoxy-1,3-dioxopropan-2-yl)oxycarbonyl-1,3-benzodioxole-2-carboxylic acid
PubChem CID70342439
Molecular FormulaC32H38ClNO13
Molecular Weight680.10 g/mol
Exact Mass679.20
IUPAC Name5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-(1,3-diethoxy-1,3-dioxopropan-2-yl)oxycarbonyl-1,3-benzodioxole-2-carboxylic acid
SMILESCCOC(=O)C(OC(=O)C1(C(=O)O)Oc2ccc(CC(C)N(CC(O)c3cccc(Cl)c3)C(=O)OC(C)(C)C)cc2O1)C(=O)OCC
InChIInChI=1S/C32H38ClNO13/c1-7-42-26(36)25(27(37)43-8-2)44-29(40)32(28(38)39)45-23-13-12-19(15-24(23)46-32)14-18(3)34(30(41)47-31(4,5)6)17-22(35)20-10-9-11-21(33)16-20/h9-13,15-16,18,22,25,35H,7-8,14,17H2,1-6H3,(H,38,39)
InChIKeyLMSYFMRQJTXODT-UHFFFAOYSA-N
XLogP3.83
TPSA184.43 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.10
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-(1,3-diethoxy-1,3-dioxopropan-2-yl)oxycarbonyl-1,3-benzodioxole-2-carboxylic acid?
The IUPAC name of 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-(1,3-diethoxy-1,3-dioxopropan-2-yl)oxycarbonyl-1,3-benzodioxole-2-carboxylic acid (CID 70342439) is 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-(1,3-diethoxy-1,3-dioxopropan-2-yl)oxycarbonyl-1,3-benzodioxole-2-carboxylic acid.
What is the SMILES notation for 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-(1,3-diethoxy-1,3-dioxopropan-2-yl)oxycarbonyl-1,3-benzodioxole-2-carboxylic acid?
The canonical SMILES for 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-(1,3-diethoxy-1,3-dioxopropan-2-yl)oxycarbonyl-1,3-benzodioxole-2-carboxylic acid is CCOC(=O)C(OC(=O)C1(C(=O)O)Oc2ccc(CC(C)N(CC(O)c3cccc(Cl)c3)C(=O)OC(C)(C)C)cc2O1)C(=O)OCC.
What is the InChIKey of 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-(1,3-diethoxy-1,3-dioxopropan-2-yl)oxycarbonyl-1,3-benzodioxole-2-carboxylic acid?
The InChIKey is LMSYFMRQJTXODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClNO13/c1-7-42-26(36)25(27(37)43-8-2)44-29(40)32(28(38)39)45-23-13-12-19(15-24(23)46-32)14-18(3)34(30(41)47-31(4,5)6)17-22(35)20-10-9-11-21(33)16-20/h9-13,15-16,18,22,25,35H,7-8,14,17H2,1-6H3,(H,38,39).
What are the key properties of 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-(1,3-diethoxy-1,3-dioxopropan-2-yl)oxycarbonyl-1,3-benzodioxole-2-carboxylic acid?
5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-(1,3-diethoxy-1,3-dioxopropan-2-yl)oxycarbonyl-1,3-benzodioxole-2-carboxylic acid has a molecular weight of 680.10 g/mol, XLogP of 3.83, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-(1,3-diethoxy-1,3-dioxopropan-2-yl)oxycarbonyl-1,3-benzodioxole-2-carboxylic acid is sourced from PubChem (CID 70342439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).