2-(4-chloro-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)-2-oxoacetic acid

C12H9ClO5 — CID 117424996

IUPAC2-(4-chloro-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)-2-oxoacetic acid
SMILESO=C(O)C(=O)c1c2c(c(Cl)c3c1OCC3)OCC2
InChIInChI=1S/C12H9ClO5/c13-8-6-2-4-17-10(6)7(9(14)12(15)16)5-1-3-18-11(5)8/h1-4H2,(H,15,16)
InChIKeyUGWWBRDWRPVMPV-UHFFFAOYSA-N
MW268.65 g/mol
LogP1.48
Rot. Bonds2

About 2-(4-chloro-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)-2-oxoacetic acid

2-(4-chloro-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)-2-oxoacetic acid (PubChem CID 117424996) has the molecular formula C12H9ClO5 and a molecular weight of 268.65 g/mol. Its IUPAC name is 2-(4-chloro-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(4-chloro-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)-2-oxoacetic acid
PubChem CID117424996
Molecular FormulaC12H9ClO5
Molecular Weight268.65 g/mol
Exact Mass268.01
IUPAC Name2-(4-chloro-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)-2-oxoacetic acid
SMILESO=C(O)C(=O)c1c2c(c(Cl)c3c1OCC3)OCC2
InChIInChI=1S/C12H9ClO5/c13-8-6-2-4-17-10(6)7(9(14)12(15)16)5-1-3-18-11(5)8/h1-4H2,(H,15,16)
InChIKeyUGWWBRDWRPVMPV-UHFFFAOYSA-N
XLogP1.48
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.65
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-chloro-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)-2-oxoacetic acid with MolForge

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Related Compounds

5-(4-chloro-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)pyrrolidine-3-carboxylic acid
CID 117494343
8-cyano-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-carboxylic acid
CID 116986661
4-(methylamino)-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-carboxylic acid
CID 116986659
(4-chloro-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)methanethiol
CID 116986482
3-(5-chloro-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)propanoic acid
CID 115010184
3-amino-2-(5-chloro-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)propanoic acid
CID 117496459
1-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)ethanone
CID 115010612
2-(4-chloro-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)ethanamine
CID 115010668
methyl 5-bromo-4-chloro-2,3-dihydro-1-benzofuran-7-carboxylate
CID 135377329
methyl 7-chloro-4-methyl-2,3-dihydro-1-benzofuran-6-carboxylate
CID 170045127
2-oxo-2-(6-oxo-2,3-dihydropyran-4-yl)acetic acid
CID 91082632
ethyl 2-(4-methoxy-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)-2-oxoacetate
CID 117471886

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)-2-oxoacetic acid?
The IUPAC name of 2-(4-chloro-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)-2-oxoacetic acid (CID 117424996) is 2-(4-chloro-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)-2-oxoacetic acid.
What is the SMILES notation for 2-(4-chloro-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)-2-oxoacetic acid?
The canonical SMILES for 2-(4-chloro-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)-2-oxoacetic acid is O=C(O)C(=O)c1c2c(c(Cl)c3c1OCC3)OCC2.
What is the InChIKey of 2-(4-chloro-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)-2-oxoacetic acid?
The InChIKey is UGWWBRDWRPVMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClO5/c13-8-6-2-4-17-10(6)7(9(14)12(15)16)5-1-3-18-11(5)8/h1-4H2,(H,15,16).
What are the key properties of 2-(4-chloro-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)-2-oxoacetic acid?
2-(4-chloro-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)-2-oxoacetic acid has a molecular weight of 268.65 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)-2-oxoacetic acid is sourced from PubChem (CID 117424996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).