bis(2,4-dimethylpentan-3-yl) 1,4-bis(4-chlorophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate

C34H38Cl2N2O6 — CID 68537302

IUPACbis(2,4-dimethylpentan-3-yl) 1,4-bis(4-chlorophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
SMILESCC(C)C(OC(=O)N1C(=O)C2=C(c3ccc(Cl)cc3)N(C(=O)OC(C(C)C)C(C)C)C(=O)C2=C1c1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C34H38Cl2N2O6/c1-17(2)29(18(3)4)43-33(41)37-27(21-9-13-23(35)14-10-21)25-26(31(37)39)28(22-11-15-24(36)16-12-22)38(32(25)40)34(42)44-30(19(5)6)20(7)8/h9-20,29-30H,1-8H3
InChIKeyUQWDBVCGQVMWAW-UHFFFAOYSA-N
MW641.59 g/mol
LogP8.43
Rot. Bonds8

About bis(2,4-dimethylpentan-3-yl) 1,4-bis(4-chlorophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate

bis(2,4-dimethylpentan-3-yl) 1,4-bis(4-chlorophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate (PubChem CID 68537302) has the molecular formula C34H38Cl2N2O6 and a molecular weight of 641.59 g/mol. Its IUPAC name is bis(2,4-dimethylpentan-3-yl) 1,4-bis(4-chlorophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate.

Molecular Properties

Compound Namebis(2,4-dimethylpentan-3-yl) 1,4-bis(4-chlorophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
PubChem CID68537302
Molecular FormulaC34H38Cl2N2O6
Molecular Weight641.59 g/mol
Exact Mass640.21
IUPAC Namebis(2,4-dimethylpentan-3-yl) 1,4-bis(4-chlorophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
SMILESCC(C)C(OC(=O)N1C(=O)C2=C(c3ccc(Cl)cc3)N(C(=O)OC(C(C)C)C(C)C)C(=O)C2=C1c1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C34H38Cl2N2O6/c1-17(2)29(18(3)4)43-33(41)37-27(21-9-13-23(35)14-10-21)25-26(31(37)39)28(22-11-15-24(36)16-12-22)38(32(25)40)34(42)44-30(19(5)6)20(7)8/h9-20,29-30H,1-8H3
InChIKeyUQWDBVCGQVMWAW-UHFFFAOYSA-N
XLogP8.43
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.59
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2,4-dimethylpentan-3-yl) 1,4-bis(4-chlorophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate?
The IUPAC name of bis(2,4-dimethylpentan-3-yl) 1,4-bis(4-chlorophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate (CID 68537302) is bis(2,4-dimethylpentan-3-yl) 1,4-bis(4-chlorophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate.
What is the SMILES notation for bis(2,4-dimethylpentan-3-yl) 1,4-bis(4-chlorophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate?
The canonical SMILES for bis(2,4-dimethylpentan-3-yl) 1,4-bis(4-chlorophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate is CC(C)C(OC(=O)N1C(=O)C2=C(c3ccc(Cl)cc3)N(C(=O)OC(C(C)C)C(C)C)C(=O)C2=C1c1ccc(Cl)cc1)C(C)C.
What is the InChIKey of bis(2,4-dimethylpentan-3-yl) 1,4-bis(4-chlorophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate?
The InChIKey is UQWDBVCGQVMWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38Cl2N2O6/c1-17(2)29(18(3)4)43-33(41)37-27(21-9-13-23(35)14-10-21)25-26(31(37)39)28(22-11-15-24(36)16-12-22)38(32(25)40)34(42)44-30(19(5)6)20(7)8/h9-20,29-30H,1-8H3.
What are the key properties of bis(2,4-dimethylpentan-3-yl) 1,4-bis(4-chlorophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate?
bis(2,4-dimethylpentan-3-yl) 1,4-bis(4-chlorophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate has a molecular weight of 641.59 g/mol, XLogP of 8.43, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,4-dimethylpentan-3-yl) 1,4-bis(4-chlorophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate is sourced from PubChem (CID 68537302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).