4-[2-(4-chlorophenyl)-3,4-dioxocyclobuten-1-yl]benzaldehyde

C17H9ClO3 — CID 101435244

IUPAC4-[2-(4-chlorophenyl)-3,4-dioxocyclobuten-1-yl]benzaldehyde
SMILESO=Cc1ccc(-c2c(-c3ccc(Cl)cc3)c(=O)c2=O)cc1
InChIInChI=1S/C17H9ClO3/c18-13-7-5-12(6-8-13)15-14(16(20)17(15)21)11-3-1-10(9-19)2-4-11/h1-9H
InChIKeyQQXRIJYTUDYZIA-UHFFFAOYSA-N
MW296.71 g/mol
LogP3.08
Rot. Bonds3

About 4-[2-(4-chlorophenyl)-3,4-dioxocyclobuten-1-yl]benzaldehyde

4-[2-(4-chlorophenyl)-3,4-dioxocyclobuten-1-yl]benzaldehyde (PubChem CID 101435244) has the molecular formula C17H9ClO3 and a molecular weight of 296.71 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)-3,4-dioxocyclobuten-1-yl]benzaldehyde.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)-3,4-dioxocyclobuten-1-yl]benzaldehyde
PubChem CID101435244
Molecular FormulaC17H9ClO3
Molecular Weight296.71 g/mol
Exact Mass296.02
IUPAC Name4-[2-(4-chlorophenyl)-3,4-dioxocyclobuten-1-yl]benzaldehyde
SMILESO=Cc1ccc(-c2c(-c3ccc(Cl)cc3)c(=O)c2=O)cc1
InChIInChI=1S/C17H9ClO3/c18-13-7-5-12(6-8-13)15-14(16(20)17(15)21)11-3-1-10(9-19)2-4-11/h1-9H
InChIKeyQQXRIJYTUDYZIA-UHFFFAOYSA-N
XLogP3.08
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)-3,4-dioxocyclobuten-1-yl]benzaldehyde?
The IUPAC name of 4-[2-(4-chlorophenyl)-3,4-dioxocyclobuten-1-yl]benzaldehyde (CID 101435244) is 4-[2-(4-chlorophenyl)-3,4-dioxocyclobuten-1-yl]benzaldehyde.
What is the SMILES notation for 4-[2-(4-chlorophenyl)-3,4-dioxocyclobuten-1-yl]benzaldehyde?
The canonical SMILES for 4-[2-(4-chlorophenyl)-3,4-dioxocyclobuten-1-yl]benzaldehyde is O=Cc1ccc(-c2c(-c3ccc(Cl)cc3)c(=O)c2=O)cc1.
What is the InChIKey of 4-[2-(4-chlorophenyl)-3,4-dioxocyclobuten-1-yl]benzaldehyde?
The InChIKey is QQXRIJYTUDYZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClO3/c18-13-7-5-12(6-8-13)15-14(16(20)17(15)21)11-3-1-10(9-19)2-4-11/h1-9H.
What are the key properties of 4-[2-(4-chlorophenyl)-3,4-dioxocyclobuten-1-yl]benzaldehyde?
4-[2-(4-chlorophenyl)-3,4-dioxocyclobuten-1-yl]benzaldehyde has a molecular weight of 296.71 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)-3,4-dioxocyclobuten-1-yl]benzaldehyde is sourced from PubChem (CID 101435244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).