2-[5-(furan-2-carbonyl)-6H-phenanthridin-6-yl]-2-oxoacetic acid

C20H13NO5 — CID 44592649

IUPAC2-[5-(furan-2-carbonyl)-6H-phenanthridin-6-yl]-2-oxoacetic acid
SMILESO=C(O)C(=O)C1c2ccccc2-c2ccccc2N1C(=O)c1ccco1
InChIInChI=1S/C20H13NO5/c22-18(20(24)25)17-14-8-2-1-6-12(14)13-7-3-4-9-15(13)21(17)19(23)16-10-5-11-26-16/h1-11,17H,(H,24,25)
InChIKeyZWQXREYOFHXDLJ-UHFFFAOYSA-N
MW347.33 g/mol
LogP3.30
Rot. Bonds3

About 2-[5-(furan-2-carbonyl)-6H-phenanthridin-6-yl]-2-oxoacetic acid

2-[5-(furan-2-carbonyl)-6H-phenanthridin-6-yl]-2-oxoacetic acid (PubChem CID 44592649) has the molecular formula C20H13NO5 and a molecular weight of 347.33 g/mol. Its IUPAC name is 2-[5-(furan-2-carbonyl)-6H-phenanthridin-6-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[5-(furan-2-carbonyl)-6H-phenanthridin-6-yl]-2-oxoacetic acid
PubChem CID44592649
Molecular FormulaC20H13NO5
Molecular Weight347.33 g/mol
Exact Mass347.08
IUPAC Name2-[5-(furan-2-carbonyl)-6H-phenanthridin-6-yl]-2-oxoacetic acid
SMILESO=C(O)C(=O)C1c2ccccc2-c2ccccc2N1C(=O)c1ccco1
InChIInChI=1S/C20H13NO5/c22-18(20(24)25)17-14-8-2-1-6-12(14)13-7-3-4-9-15(13)21(17)19(23)16-10-5-11-26-16/h1-11,17H,(H,24,25)
InChIKeyZWQXREYOFHXDLJ-UHFFFAOYSA-N
XLogP3.30
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(furan-2-carbonyl)-6H-phenanthridin-6-yl]-2-oxoacetic acid?
The IUPAC name of 2-[5-(furan-2-carbonyl)-6H-phenanthridin-6-yl]-2-oxoacetic acid (CID 44592649) is 2-[5-(furan-2-carbonyl)-6H-phenanthridin-6-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[5-(furan-2-carbonyl)-6H-phenanthridin-6-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[5-(furan-2-carbonyl)-6H-phenanthridin-6-yl]-2-oxoacetic acid is O=C(O)C(=O)C1c2ccccc2-c2ccccc2N1C(=O)c1ccco1.
What is the InChIKey of 2-[5-(furan-2-carbonyl)-6H-phenanthridin-6-yl]-2-oxoacetic acid?
The InChIKey is ZWQXREYOFHXDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NO5/c22-18(20(24)25)17-14-8-2-1-6-12(14)13-7-3-4-9-15(13)21(17)19(23)16-10-5-11-26-16/h1-11,17H,(H,24,25).
What are the key properties of 2-[5-(furan-2-carbonyl)-6H-phenanthridin-6-yl]-2-oxoacetic acid?
2-[5-(furan-2-carbonyl)-6H-phenanthridin-6-yl]-2-oxoacetic acid has a molecular weight of 347.33 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(furan-2-carbonyl)-6H-phenanthridin-6-yl]-2-oxoacetic acid is sourced from PubChem (CID 44592649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).