4-(6-chlorophenanthren-2-yl)-2,4-dioxobutanoic acid

C18H11ClO4 — CID 72543882

IUPAC4-(6-chlorophenanthren-2-yl)-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)c1ccc2c(ccc3ccc(Cl)cc32)c1
InChIInChI=1S/C18H11ClO4/c19-13-5-3-10-1-2-11-7-12(4-6-14(11)15(10)8-13)16(20)9-17(21)18(22)23/h1-8H,9H2,(H,22,23)
InChIKeyQLJNCCACSZURFX-UHFFFAOYSA-N
MW326.74 g/mol
LogP3.87
Rot. Bonds4

About 4-(6-chlorophenanthren-2-yl)-2,4-dioxobutanoic acid

4-(6-chlorophenanthren-2-yl)-2,4-dioxobutanoic acid (PubChem CID 72543882) has the molecular formula C18H11ClO4 and a molecular weight of 326.74 g/mol. Its IUPAC name is 4-(6-chlorophenanthren-2-yl)-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-(6-chlorophenanthren-2-yl)-2,4-dioxobutanoic acid
PubChem CID72543882
Molecular FormulaC18H11ClO4
Molecular Weight326.74 g/mol
Exact Mass326.03
IUPAC Name4-(6-chlorophenanthren-2-yl)-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)c1ccc2c(ccc3ccc(Cl)cc32)c1
InChIInChI=1S/C18H11ClO4/c19-13-5-3-10-1-2-11-7-12(4-6-14(11)15(10)8-13)16(20)9-17(21)18(22)23/h1-8H,9H2,(H,22,23)
InChIKeyQLJNCCACSZURFX-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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Related Compounds

2,6-dichlorophenanthrene
CID 123290984
4-(3-chloro-4-methoxyphenyl)-2,4-dioxobutanoic acid
CID 10422570
4-[3-[(4-chlorophenyl)methoxy]phenyl]-2,4-dioxobutanoic acid
CID 91935361
4-[3-[(2,4-dichlorophenyl)sulfonylamino]phenyl]-2,4-dioxobutanoic acid
CID 510781
tetrakis(2,4-dioxo-4-phenylbutanoic acid);zirconium(4+)
CID 175883253
3-(3-chloro-4-fluorophenyl)-3-oxopropanoic acid
CID 69156717
2,3,6-trichlorophenanthrene
CID 123278920
2,4-dioxo-4-pyridin-4-ylbutanoic acid
CID 516697
4-[4-(dimethylamino)phenyl]-2,4-dioxobutanoic acid
CID 23090325
phenanthren-2-yl(phenyl)methanone
CID 131857195
methyl 6-chloronaphthalene-2-carboxylate
CID 13384252
2,4-dioxo-4-[3-[(2,4,6-trichlorophenyl)sulfonylamino]phenyl]butanoic acid
CID 510778

Frequently Asked Questions

What is the IUPAC name of 4-(6-chlorophenanthren-2-yl)-2,4-dioxobutanoic acid?
The IUPAC name of 4-(6-chlorophenanthren-2-yl)-2,4-dioxobutanoic acid (CID 72543882) is 4-(6-chlorophenanthren-2-yl)-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-(6-chlorophenanthren-2-yl)-2,4-dioxobutanoic acid?
The canonical SMILES for 4-(6-chlorophenanthren-2-yl)-2,4-dioxobutanoic acid is O=C(O)C(=O)CC(=O)c1ccc2c(ccc3ccc(Cl)cc32)c1.
What is the InChIKey of 4-(6-chlorophenanthren-2-yl)-2,4-dioxobutanoic acid?
The InChIKey is QLJNCCACSZURFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClO4/c19-13-5-3-10-1-2-11-7-12(4-6-14(11)15(10)8-13)16(20)9-17(21)18(22)23/h1-8H,9H2,(H,22,23).
What are the key properties of 4-(6-chlorophenanthren-2-yl)-2,4-dioxobutanoic acid?
4-(6-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-(6-chlorophenanthren-2-yl)-2,4-dioxobutanoic acid is sourced from PubChem (CID 72543882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).