[4-[3-(3,5-dichlorobenzoyl)-2,4-dioxopyrimidin-1-yl]cyclopent-2-en-1-yl] 3,5-dichlorobenzoate

C23H14Cl4N2O5 — CID 90667181

IUPAC[4-[3-(3,5-dichlorobenzoyl)-2,4-dioxopyrimidin-1-yl]cyclopent-2-en-1-yl] 3,5-dichlorobenzoate
SMILESO=C(OC1C=CC(n2ccc(=O)n(C(=O)c3cc(Cl)cc(Cl)c3)c2=O)C1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C23H14Cl4N2O5/c24-14-5-12(6-15(25)9-14)21(31)29-20(30)3-4-28(23(29)33)18-1-2-19(11-18)34-22(32)13-7-16(26)10-17(27)8-13/h1-10,18-19H,11H2
InChIKeyXCOMBOLFVRVKEU-UHFFFAOYSA-N
MW540.19 g/mol
LogP5.04
Rot. Bonds4

About [4-[3-(3,5-dichlorobenzoyl)-2,4-dioxopyrimidin-1-yl]cyclopent-2-en-1-yl] 3,5-dichlorobenzoate

[4-[3-(3,5-dichlorobenzoyl)-2,4-dioxopyrimidin-1-yl]cyclopent-2-en-1-yl] 3,5-dichlorobenzoate (PubChem CID 90667181) has the molecular formula C23H14Cl4N2O5 and a molecular weight of 540.19 g/mol. Its IUPAC name is [4-[3-(3,5-dichlorobenzoyl)-2,4-dioxopyrimidin-1-yl]cyclopent-2-en-1-yl] 3,5-dichlorobenzoate.

Molecular Properties

Compound Name[4-[3-(3,5-dichlorobenzoyl)-2,4-dioxopyrimidin-1-yl]cyclopent-2-en-1-yl] 3,5-dichlorobenzoate
PubChem CID90667181
Molecular FormulaC23H14Cl4N2O5
Molecular Weight540.19 g/mol
Exact Mass537.97
IUPAC Name[4-[3-(3,5-dichlorobenzoyl)-2,4-dioxopyrimidin-1-yl]cyclopent-2-en-1-yl] 3,5-dichlorobenzoate
SMILESO=C(OC1C=CC(n2ccc(=O)n(C(=O)c3cc(Cl)cc(Cl)c3)c2=O)C1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C23H14Cl4N2O5/c24-14-5-12(6-15(25)9-14)21(31)29-20(30)3-4-28(23(29)33)18-1-2-19(11-18)34-22(32)13-7-16(26)10-17(27)8-13/h1-10,18-19H,11H2
InChIKeyXCOMBOLFVRVKEU-UHFFFAOYSA-N
XLogP5.04
TPSA87.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.19
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(3,5-dichlorobenzoyl)-2,4-dioxopyrimidin-1-yl]cyclopent-2-en-1-yl] 3,5-dichlorobenzoate?
The IUPAC name of [4-[3-(3,5-dichlorobenzoyl)-2,4-dioxopyrimidin-1-yl]cyclopent-2-en-1-yl] 3,5-dichlorobenzoate (CID 90667181) is [4-[3-(3,5-dichlorobenzoyl)-2,4-dioxopyrimidin-1-yl]cyclopent-2-en-1-yl] 3,5-dichlorobenzoate.
What is the SMILES notation for [4-[3-(3,5-dichlorobenzoyl)-2,4-dioxopyrimidin-1-yl]cyclopent-2-en-1-yl] 3,5-dichlorobenzoate?
The canonical SMILES for [4-[3-(3,5-dichlorobenzoyl)-2,4-dioxopyrimidin-1-yl]cyclopent-2-en-1-yl] 3,5-dichlorobenzoate is O=C(OC1C=CC(n2ccc(=O)n(C(=O)c3cc(Cl)cc(Cl)c3)c2=O)C1)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of [4-[3-(3,5-dichlorobenzoyl)-2,4-dioxopyrimidin-1-yl]cyclopent-2-en-1-yl] 3,5-dichlorobenzoate?
The InChIKey is XCOMBOLFVRVKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl4N2O5/c24-14-5-12(6-15(25)9-14)21(31)29-20(30)3-4-28(23(29)33)18-1-2-19(11-18)34-22(32)13-7-16(26)10-17(27)8-13/h1-10,18-19H,11H2.
What are the key properties of [4-[3-(3,5-dichlorobenzoyl)-2,4-dioxopyrimidin-1-yl]cyclopent-2-en-1-yl] 3,5-dichlorobenzoate?
[4-[3-(3,5-dichlorobenzoyl)-2,4-dioxopyrimidin-1-yl]cyclopent-2-en-1-yl] 3,5-dichlorobenzoate has a molecular weight of 540.19 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(3,5-dichlorobenzoyl)-2,4-dioxopyrimidin-1-yl]cyclopent-2-en-1-yl] 3,5-dichlorobenzoate is sourced from PubChem (CID 90667181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).