diethyl 4-[5-(3-chlorophenyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-2,2-dicarboxylate

C26H26ClNO8 — CID 67742220

IUPACdiethyl 4-[5-(3-chlorophenyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Oc2cc3c(c(N4CC(c5cccc(Cl)c5)OC4=O)c2O1)CCCC3
InChIInChI=1S/C26H26ClNO8/c1-3-32-23(29)26(24(30)33-4-2)35-19-13-15-8-5-6-11-18(15)21(22(19)36-26)28-14-20(34-25(28)31)16-9-7-10-17(27)12-16/h7,9-10,12-13,20H,3-6,8,11,14H2,1-2H3
InChIKeyVGWCPDQZVQICRX-UHFFFAOYSA-N
MW515.95 g/mol
LogP4.51
Rot. Bonds6

About diethyl 4-[5-(3-chlorophenyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-2,2-dicarboxylate

diethyl 4-[5-(3-chlorophenyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-2,2-dicarboxylate (PubChem CID 67742220) has the molecular formula C26H26ClNO8 and a molecular weight of 515.95 g/mol. Its IUPAC name is diethyl 4-[5-(3-chlorophenyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-[5-(3-chlorophenyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-2,2-dicarboxylate
PubChem CID67742220
Molecular FormulaC26H26ClNO8
Molecular Weight515.95 g/mol
Exact Mass515.13
IUPAC Namediethyl 4-[5-(3-chlorophenyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Oc2cc3c(c(N4CC(c5cccc(Cl)c5)OC4=O)c2O1)CCCC3
InChIInChI=1S/C26H26ClNO8/c1-3-32-23(29)26(24(30)33-4-2)35-19-13-15-8-5-6-11-18(15)21(22(19)36-26)28-14-20(34-25(28)31)16-9-7-10-17(27)12-16/h7,9-10,12-13,20H,3-6,8,11,14H2,1-2H3
InChIKeyVGWCPDQZVQICRX-UHFFFAOYSA-N
XLogP4.51
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.95
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 diethyl 4-[5-(3-chlorophenyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-2,2-dicarboxylate?
The IUPAC name of diethyl 4-[5-(3-chlorophenyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-2,2-dicarboxylate (CID 67742220) is diethyl 4-[5-(3-chlorophenyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-2,2-dicarboxylate.
What is the SMILES notation for diethyl 4-[5-(3-chlorophenyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-2,2-dicarboxylate?
The canonical SMILES for diethyl 4-[5-(3-chlorophenyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)Oc2cc3c(c(N4CC(c5cccc(Cl)c5)OC4=O)c2O1)CCCC3.
What is the InChIKey of diethyl 4-[5-(3-chlorophenyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-2,2-dicarboxylate?
The InChIKey is VGWCPDQZVQICRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClNO8/c1-3-32-23(29)26(24(30)33-4-2)35-19-13-15-8-5-6-11-18(15)21(22(19)36-26)28-14-20(34-25(28)31)16-9-7-10-17(27)12-16/h7,9-10,12-13,20H,3-6,8,11,14H2,1-2H3.
What are the key properties of diethyl 4-[5-(3-chlorophenyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-2,2-dicarboxylate?
diethyl 4-[5-(3-chlorophenyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-2,2-dicarboxylate has a molecular weight of 515.95 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-[5-(3-chlorophenyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-2,2-dicarboxylate is sourced from PubChem (CID 67742220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).