4-(8-chlorophenanthren-2-yl)-2,4-dioxobutanoic acid

C18H11ClO4 — CID 72543883

IUPAC4-(8-chlorophenanthren-2-yl)-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)c1ccc2c(ccc3c(Cl)cccc32)c1
InChIInChI=1S/C18H11ClO4/c19-15-3-1-2-13-12-6-5-11(8-10(12)4-7-14(13)15)16(20)9-17(21)18(22)23/h1-8H,9H2,(H,22,23)
InChIKeyXQIPOGJESPISKW-UHFFFAOYSA-N
MW326.74 g/mol
LogP3.87
Rot. Bonds4

About 4-(8-chlorophenanthren-2-yl)-2,4-dioxobutanoic acid

4-(8-chlorophenanthren-2-yl)-2,4-dioxobutanoic acid (PubChem CID 72543883) has the molecular formula C18H11ClO4 and a molecular weight of 326.74 g/mol. Its IUPAC name is 4-(8-chlorophenanthren-2-yl)-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-(8-chlorophenanthren-2-yl)-2,4-dioxobutanoic acid
PubChem CID72543883
Molecular FormulaC18H11ClO4
Molecular Weight326.74 g/mol
Exact Mass326.03
IUPAC Name4-(8-chlorophenanthren-2-yl)-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)c1ccc2c(ccc3c(Cl)cccc32)c1
InChIInChI=1S/C18H11ClO4/c19-15-3-1-2-13-12-6-5-11(8-10(12)4-7-14(13)15)16(20)9-17(21)18(22)23/h1-8H,9H2,(H,22,23)
InChIKeyXQIPOGJESPISKW-UHFFFAOYSA-N
XLogP3.87
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.74
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(8-chlorophenanthren-2-yl)-2,4-dioxobutanoic acid?
The IUPAC name of 4-(8-chlorophenanthren-2-yl)-2,4-dioxobutanoic acid (CID 72543883) is 4-(8-chlorophenanthren-2-yl)-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-(8-chlorophenanthren-2-yl)-2,4-dioxobutanoic acid?
The canonical SMILES for 4-(8-chlorophenanthren-2-yl)-2,4-dioxobutanoic acid is O=C(O)C(=O)CC(=O)c1ccc2c(ccc3c(Cl)cccc32)c1.
What is the InChIKey of 4-(8-chlorophenanthren-2-yl)-2,4-dioxobutanoic acid?
The InChIKey is XQIPOGJESPISKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClO4/c19-15-3-1-2-13-12-6-5-11(8-10(12)4-7-14(13)15)16(20)9-17(21)18(22)23/h1-8H,9H2,(H,22,23).
What are the key properties of 4-(8-chlorophenanthren-2-yl)-2,4-dioxobutanoic acid?
4-(8-chlorophenanthren-2-yl)-2,4-dioxobutanoic acid has a molecular weight of 326.74 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-chlorophenanthren-2-yl)-2,4-dioxobutanoic acid is sourced from PubChem (CID 72543883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).