1-(3-chlorophenyl)dibenzofuran-4,6-dicarboxylic acid

C20H11ClO5 — CID 11164484

IUPAC1-(3-chlorophenyl)dibenzofuran-4,6-dicarboxylic acid
SMILESO=C(O)c1cccc2c1oc1c(C(=O)O)ccc(-c3cccc(Cl)c3)c12
InChIInChI=1S/C20H11ClO5/c21-11-4-1-3-10(9-11)12-7-8-15(20(24)25)18-16(12)13-5-2-6-14(19(22)23)17(13)26-18/h1-9H,(H,22,23)(H,24,25)
InChIKeyGGECIWNDINAHSK-UHFFFAOYSA-N
MW366.76 g/mol
LogP5.30
Rot. Bonds3

About 1-(3-chlorophenyl)dibenzofuran-4,6-dicarboxylic acid

1-(3-chlorophenyl)dibenzofuran-4,6-dicarboxylic acid (PubChem CID 11164484) has the molecular formula C20H11ClO5 and a molecular weight of 366.76 g/mol. Its IUPAC name is 1-(3-chlorophenyl)dibenzofuran-4,6-dicarboxylic acid.

Molecular Properties

Compound Name1-(3-chlorophenyl)dibenzofuran-4,6-dicarboxylic acid
PubChem CID11164484
Molecular FormulaC20H11ClO5
Molecular Weight366.76 g/mol
Exact Mass366.03
IUPAC Name1-(3-chlorophenyl)dibenzofuran-4,6-dicarboxylic acid
SMILESO=C(O)c1cccc2c1oc1c(C(=O)O)ccc(-c3cccc(Cl)c3)c12
InChIInChI=1S/C20H11ClO5/c21-11-4-1-3-10(9-11)12-7-8-15(20(24)25)18-16(12)13-5-2-6-14(19(22)23)17(13)26-18/h1-9H,(H,22,23)(H,24,25)
InChIKeyGGECIWNDINAHSK-UHFFFAOYSA-N
XLogP5.30
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.76
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Dibenzofuran-4,6-Dicarboxylic Acid
CID 3022
Cyp1B1-IN-1
CID 11347335
8-Oxatricyclo(7.4.0.0,2,7)trideca-1(9),2(7),3,5,10,12-hexaene-6-carboxylic acid
CID 302872
3-[2-(3-Chlorophenyl)ethynyl]-6-hydroxy-2-phenyl-benzofuran-5-carboxylic acid
CID 71561687
Ethyl 2-(4-chlorophenyl)-5-hydroxybenzo[g][1]benzofuran-3-carboxylate
CID 145980212
Ethyl 2-(3-chlorophenyl)-5-hydroxybenzo[g][1]benzofuran-3-carboxylate
CID 145988011
Ethyl 2-(2-chlorophenyl)-5-hydroxybenzo[g][1]benzofuran-3-carboxylate
CID 145990898
5-[(3-Chlorophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 702027
Ethyl 2-(3-chlorophenyl)-5-hydroxybenzofuran-3-carboxylate
CID 134601764
5-[(2-Chlorophenyl)methoxy]-2-phenyl-1-benzofuran-3-carboxylic acid
CID 986607
5-[(3-Chlorophenyl)methoxy]-2-naphthalen-2-yl-1-benzofuran-3-carboxylic acid
CID 70690339
Ethyl 2-(3,4-dichlorophenyl)-5-hydroxybenzo[g][1]benzofuran-3-carboxylate
CID 145989238

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)dibenzofuran-4,6-dicarboxylic acid?
The IUPAC name of 1-(3-chlorophenyl)dibenzofuran-4,6-dicarboxylic acid (CID 11164484) is 1-(3-chlorophenyl)dibenzofuran-4,6-dicarboxylic acid.
What is the SMILES notation for 1-(3-chlorophenyl)dibenzofuran-4,6-dicarboxylic acid?
The canonical SMILES for 1-(3-chlorophenyl)dibenzofuran-4,6-dicarboxylic acid is O=C(O)c1cccc2c1oc1c(C(=O)O)ccc(-c3cccc(Cl)c3)c12.
What is the InChIKey of 1-(3-chlorophenyl)dibenzofuran-4,6-dicarboxylic acid?
The InChIKey is GGECIWNDINAHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClO5/c21-11-4-1-3-10(9-11)12-7-8-15(20(24)25)18-16(12)13-5-2-6-14(19(22)23)17(13)26-18/h1-9H,(H,22,23)(H,24,25).
What are the key properties of 1-(3-chlorophenyl)dibenzofuran-4,6-dicarboxylic acid?
1-(3-chlorophenyl)dibenzofuran-4,6-dicarboxylic acid has a molecular weight of 366.76 g/mol, XLogP of 5.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)dibenzofuran-4,6-dicarboxylic acid is sourced from PubChem (CID 11164484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).