2-(10,11-dioxonaphtho[1,2-g][1]benzofuran-1-yl)propanoic acid

C19H12O5 — CID 174684586

IUPAC2-(10,11-dioxonaphtho[1,2-g][1]benzofuran-1-yl)propanoic acid
SMILESCC(C(=O)O)c1coc2c1C(=O)C(=O)c1c-2ccc2ccccc12
InChIInChI=1S/C19H12O5/c1-9(19(22)23)13-8-24-18-12-7-6-10-4-2-3-5-11(10)14(12)16(20)17(21)15(13)18/h2-9H,1H3,(H,22,23)
InChIKeyWGKUYCAKOOJNGM-UHFFFAOYSA-N
MW320.30 g/mol
LogP3.67
Rot. Bonds2

About 2-(10,11-dioxonaphtho[1,2-g][1]benzofuran-1-yl)propanoic acid

2-(10,11-dioxonaphtho[1,2-g][1]benzofuran-1-yl)propanoic acid (PubChem CID 174684586) has the molecular formula C19H12O5 and a molecular weight of 320.30 g/mol. Its IUPAC name is 2-(10,11-dioxonaphtho[1,2-g][1]benzofuran-1-yl)propanoic acid.

Molecular Properties

Compound Name2-(10,11-dioxonaphtho[1,2-g][1]benzofuran-1-yl)propanoic acid
PubChem CID174684586
Molecular FormulaC19H12O5
Molecular Weight320.30 g/mol
Exact Mass320.07
IUPAC Name2-(10,11-dioxonaphtho[1,2-g][1]benzofuran-1-yl)propanoic acid
SMILESCC(C(=O)O)c1coc2c1C(=O)C(=O)c1c-2ccc2ccccc12
InChIInChI=1S/C19H12O5/c1-9(19(22)23)13-8-24-18-12-7-6-10-4-2-3-5-11(10)14(12)16(20)17(21)15(13)18/h2-9H,1H3,(H,22,23)
InChIKeyWGKUYCAKOOJNGM-UHFFFAOYSA-N
XLogP3.67
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

Tanshinone Iia
CID 164676
Diacerein
CID 26248
Tanshinone I
CID 114917
5,8-dihydroxy-3-methyl-4-(9H)-naphtho(2,3-c)furanone
CID 132904
Viridin
CID 94257
Tanshinone Iib
CID 318797
Coriandrin
CID 119586
Halenaquinone
CID 370346
Przewaquinone A
CID 619402
Methuyl tanshinonate
CID 624381
Hydroxytanshinone IIA
CID 5318349
Ethyl 2-methyl-4,9-dioxo-4,9-dihydronaphtho[2,3-b]furan-3-carboxylate
CID 879093

Frequently Asked Questions

What is the IUPAC name of 2-(10,11-dioxonaphtho[1,2-g][1]benzofuran-1-yl)propanoic acid?
The IUPAC name of 2-(10,11-dioxonaphtho[1,2-g][1]benzofuran-1-yl)propanoic acid (CID 174684586) is 2-(10,11-dioxonaphtho[1,2-g][1]benzofuran-1-yl)propanoic acid.
What is the SMILES notation for 2-(10,11-dioxonaphtho[1,2-g][1]benzofuran-1-yl)propanoic acid?
The canonical SMILES for 2-(10,11-dioxonaphtho[1,2-g][1]benzofuran-1-yl)propanoic acid is CC(C(=O)O)c1coc2c1C(=O)C(=O)c1c-2ccc2ccccc12.
What is the InChIKey of 2-(10,11-dioxonaphtho[1,2-g][1]benzofuran-1-yl)propanoic acid?
The InChIKey is WGKUYCAKOOJNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12O5/c1-9(19(22)23)13-8-24-18-12-7-6-10-4-2-3-5-11(10)14(12)16(20)17(21)15(13)18/h2-9H,1H3,(H,22,23).
What are the key properties of 2-(10,11-dioxonaphtho[1,2-g][1]benzofuran-1-yl)propanoic acid?
2-(10,11-dioxonaphtho[1,2-g][1]benzofuran-1-yl)propanoic acid has a molecular weight of 320.30 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10,11-dioxonaphtho[1,2-g][1]benzofuran-1-yl)propanoic acid is sourced from PubChem (CID 174684586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).