3-[2-(1,3-dioxo-2-benzofuran-5-yl)propan-2-yl]benzoic acid

C18H14O5 — CID 89484684

IUPAC3-[2-(1,3-dioxo-2-benzofuran-5-yl)propan-2-yl]benzoic acid
SMILESCC(C)(c1cccc(C(=O)O)c1)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C18H14O5/c1-18(2,11-5-3-4-10(8-11)15(19)20)12-6-7-13-14(9-12)17(22)23-16(13)21/h3-9H,1-2H3,(H,19,20)
InChIKeyVPZNSYGRLUKYIG-UHFFFAOYSA-N
MW310.31 g/mol
LogP3.02
Rot. Bonds3

About 3-[2-(1,3-dioxo-2-benzofuran-5-yl)propan-2-yl]benzoic acid

3-[2-(1,3-dioxo-2-benzofuran-5-yl)propan-2-yl]benzoic acid (PubChem CID 89484684) has the molecular formula C18H14O5 and a molecular weight of 310.31 g/mol. Its IUPAC name is 3-[2-(1,3-dioxo-2-benzofuran-5-yl)propan-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-(1,3-dioxo-2-benzofuran-5-yl)propan-2-yl]benzoic acid
PubChem CID89484684
Molecular FormulaC18H14O5
Molecular Weight310.31 g/mol
Exact Mass310.08
IUPAC Name3-[2-(1,3-dioxo-2-benzofuran-5-yl)propan-2-yl]benzoic acid
SMILESCC(C)(c1cccc(C(=O)O)c1)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C18H14O5/c1-18(2,11-5-3-4-10(8-11)15(19)20)12-6-7-13-14(9-12)17(22)23-16(13)21/h3-9H,1-2H3,(H,19,20)
InChIKeyVPZNSYGRLUKYIG-UHFFFAOYSA-N
XLogP3.02
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1,3-dioxo-2-benzofuran-5-carboxylic acid;propane
CID 88813188
3-(2-carboxypropan-2-yl)benzoic acid
CID 19965411
5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione
CID 14597982
5-(1,1,2,2-tetrafluoro-2-phenylethyl)-2-benzofuran-1,3-dione
CID 118000599
5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-formylbenzoic acid
CID 163488351
5-[diamino-(1,3-dioxo-2-benzofuran-5-yl)methyl]-2-benzofuran-1,3-dione
CID 163589367
4-[(1,3-dioxo-2-benzofuran-5-yl)-dimethylsilyl]benzoic acid
CID 20584029
2,2-dimethylpropane-1,3-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid;hexane-1,6-diol;terephthalic acid
CID 170852170
azane;diacetyl(diamino)azanium;1,3-dioxo-2-benzofuran-5-carboxylic acid
CID 88694929
3-(1-bromo-1-carboxyethyl)benzoic acid
CID 91538615
4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzoic acid
CID 170081650
butane-1,1-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid
CID 175439389

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-dioxo-2-benzofuran-5-yl)propan-2-yl]benzoic acid?
The IUPAC name of 3-[2-(1,3-dioxo-2-benzofuran-5-yl)propan-2-yl]benzoic acid (CID 89484684) is 3-[2-(1,3-dioxo-2-benzofuran-5-yl)propan-2-yl]benzoic acid.
What is the SMILES notation for 3-[2-(1,3-dioxo-2-benzofuran-5-yl)propan-2-yl]benzoic acid?
The canonical SMILES for 3-[2-(1,3-dioxo-2-benzofuran-5-yl)propan-2-yl]benzoic acid is CC(C)(c1cccc(C(=O)O)c1)c1ccc2c(c1)C(=O)OC2=O.
What is the InChIKey of 3-[2-(1,3-dioxo-2-benzofuran-5-yl)propan-2-yl]benzoic acid?
The InChIKey is VPZNSYGRLUKYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O5/c1-18(2,11-5-3-4-10(8-11)15(19)20)12-6-7-13-14(9-12)17(22)23-16(13)21/h3-9H,1-2H3,(H,19,20).
What are the key properties of 3-[2-(1,3-dioxo-2-benzofuran-5-yl)propan-2-yl]benzoic acid?
3-[2-(1,3-dioxo-2-benzofuran-5-yl)propan-2-yl]benzoic acid has a molecular weight of 310.31 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-dioxo-2-benzofuran-5-yl)propan-2-yl]benzoic acid is sourced from PubChem (CID 89484684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).