bis[2,6-dichloro-4-(2,5-dioxopyrrol-1-yl)phenyl] oxalate

C22H8Cl4N2O8 — CID 163236973

IUPACbis[2,6-dichloro-4-(2,5-dioxopyrrol-1-yl)phenyl] oxalate
SMILESO=C(Oc1c(Cl)cc(N2C(=O)C=CC2=O)cc1Cl)C(=O)Oc1c(Cl)cc(N2C(=O)C=CC2=O)cc1Cl
InChIInChI=1S/C22H8Cl4N2O8/c23-11-5-9(27-15(29)1-2-16(27)30)6-12(24)19(11)35-21(33)22(34)36-20-13(25)7-10(8-14(20)26)28-17(31)3-4-18(28)32/h1-8H
InChIKeyDXRRJUCSYFLNMX-UHFFFAOYSA-N
MW570.12 g/mol
LogP3.67
Rot. Bonds4

About bis[2,6-dichloro-4-(2,5-dioxopyrrol-1-yl)phenyl] oxalate

bis[2,6-dichloro-4-(2,5-dioxopyrrol-1-yl)phenyl] oxalate (PubChem CID 163236973) has the molecular formula C22H8Cl4N2O8 and a molecular weight of 570.12 g/mol. Its IUPAC name is bis[2,6-dichloro-4-(2,5-dioxopyrrol-1-yl)phenyl] oxalate.

Molecular Properties

Compound Namebis[2,6-dichloro-4-(2,5-dioxopyrrol-1-yl)phenyl] oxalate
PubChem CID163236973
Molecular FormulaC22H8Cl4N2O8
Molecular Weight570.12 g/mol
Exact Mass567.90
IUPAC Namebis[2,6-dichloro-4-(2,5-dioxopyrrol-1-yl)phenyl] oxalate
SMILESO=C(Oc1c(Cl)cc(N2C(=O)C=CC2=O)cc1Cl)C(=O)Oc1c(Cl)cc(N2C(=O)C=CC2=O)cc1Cl
InChIInChI=1S/C22H8Cl4N2O8/c23-11-5-9(27-15(29)1-2-16(27)30)6-12(24)19(11)35-21(33)22(34)36-20-13(25)7-10(8-14(20)26)28-17(31)3-4-18(28)32/h1-8H
InChIKeyDXRRJUCSYFLNMX-UHFFFAOYSA-N
XLogP3.67
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.12
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[2,6-dichloro-4-(2,5-dioxopyrrol-1-yl)phenyl] oxalate?
The IUPAC name of bis[2,6-dichloro-4-(2,5-dioxopyrrol-1-yl)phenyl] oxalate (CID 163236973) is bis[2,6-dichloro-4-(2,5-dioxopyrrol-1-yl)phenyl] oxalate.
What is the SMILES notation for bis[2,6-dichloro-4-(2,5-dioxopyrrol-1-yl)phenyl] oxalate?
The canonical SMILES for bis[2,6-dichloro-4-(2,5-dioxopyrrol-1-yl)phenyl] oxalate is O=C(Oc1c(Cl)cc(N2C(=O)C=CC2=O)cc1Cl)C(=O)Oc1c(Cl)cc(N2C(=O)C=CC2=O)cc1Cl.
What is the InChIKey of bis[2,6-dichloro-4-(2,5-dioxopyrrol-1-yl)phenyl] oxalate?
The InChIKey is DXRRJUCSYFLNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H8Cl4N2O8/c23-11-5-9(27-15(29)1-2-16(27)30)6-12(24)19(11)35-21(33)22(34)36-20-13(25)7-10(8-14(20)26)28-17(31)3-4-18(28)32/h1-8H.
What are the key properties of bis[2,6-dichloro-4-(2,5-dioxopyrrol-1-yl)phenyl] oxalate?
bis[2,6-dichloro-4-(2,5-dioxopyrrol-1-yl)phenyl] oxalate has a molecular weight of 570.12 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2,6-dichloro-4-(2,5-dioxopyrrol-1-yl)phenyl] oxalate is sourced from PubChem (CID 163236973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).