4-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-propan-2-yloxycarbonylbenzoic acid

C20H14O8 — CID 154993265

IUPAC4-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-propan-2-yloxycarbonylbenzoic acid
SMILESCC(C)OC(=O)c1cc(C(=O)c2ccc3c(c2)C(=O)OC3=O)ccc1C(=O)O
InChIInChI=1S/C20H14O8/c1-9(2)27-19(25)14-7-10(3-5-12(14)17(22)23)16(21)11-4-6-13-15(8-11)20(26)28-18(13)24/h3-9H,1-2H3,(H,22,23)
InChIKeyINQYILYSAFZWKJ-UHFFFAOYSA-N
MW382.32 g/mol
LogP2.49
Rot. Bonds5

About 4-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-propan-2-yloxycarbonylbenzoic acid

4-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-propan-2-yloxycarbonylbenzoic acid (PubChem CID 154993265) has the molecular formula C20H14O8 and a molecular weight of 382.32 g/mol. Its IUPAC name is 4-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-propan-2-yloxycarbonylbenzoic acid.

Molecular Properties

Compound Name4-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-propan-2-yloxycarbonylbenzoic acid
PubChem CID154993265
Molecular FormulaC20H14O8
Molecular Weight382.32 g/mol
Exact Mass382.07
IUPAC Name4-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-propan-2-yloxycarbonylbenzoic acid
SMILESCC(C)OC(=O)c1cc(C(=O)c2ccc3c(c2)C(=O)OC3=O)ccc1C(=O)O
InChIInChI=1S/C20H14O8/c1-9(2)27-19(25)14-7-10(3-5-12(14)17(22)23)16(21)11-4-6-13-15(8-11)20(26)28-18(13)24/h3-9H,1-2H3,(H,22,23)
InChIKeyINQYILYSAFZWKJ-UHFFFAOYSA-N
XLogP2.49
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.32
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-methoxycarbonylbenzoic acid
CID 142574667
4-(4-carboxy-3-propan-2-yloxycarbonylbenzoyl)-2-propan-2-yloxycarbonylbenzoic acid
CID 54551739
2-[5-[2-carboxy-4-(1,3-dioxo-2-benzofuran-5-carbonyl)benzoyl]oxy-2,7-diphenyloctan-4-yl]oxycarbonyl-5-(1,3-dioxo-2-benzofuran-5-carbonyl)benzoic acid
CID 89061436
4-(3-carboxy-4-propan-2-yloxycarbonylphenyl)-2-propan-2-yloxycarbonylbenzoic acid
CID 57303644
1,3-dioxo-2-benzofuran-5-carboxylic acid;propane
CID 88813188
4-(3-carboxy-4-propan-2-ylbenzoyl)phthalic acid
CID 138726087
5-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoacetyl]-2-benzofuran-1,3-dione
CID 118399224
propan-2-yl 2-hydroxy-5-(2-hydroxybenzoyl)benzoate
CID 12008335
5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)sulfonyl]-2-benzofuran-1,3-dione
CID 158374539
3-amino-4-propan-2-yloxycarbonylbenzoic acid
CID 154294271
methyl 2-(1,3-dioxo-2-benzofuran-5-yl)prop-2-enoate
CID 174538888
[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-2,3,5,6-tetrafluorophenyl] 1,3-dioxo-2-benzofuran-5-carboxylate
CID 166171269

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-propan-2-yloxycarbonylbenzoic acid?
The IUPAC name of 4-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-propan-2-yloxycarbonylbenzoic acid (CID 154993265) is 4-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-propan-2-yloxycarbonylbenzoic acid.
What is the SMILES notation for 4-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-propan-2-yloxycarbonylbenzoic acid?
The canonical SMILES for 4-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-propan-2-yloxycarbonylbenzoic acid is CC(C)OC(=O)c1cc(C(=O)c2ccc3c(c2)C(=O)OC3=O)ccc1C(=O)O.
What is the InChIKey of 4-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-propan-2-yloxycarbonylbenzoic acid?
The InChIKey is INQYILYSAFZWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O8/c1-9(2)27-19(25)14-7-10(3-5-12(14)17(22)23)16(21)11-4-6-13-15(8-11)20(26)28-18(13)24/h3-9H,1-2H3,(H,22,23).
What are the key properties of 4-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-propan-2-yloxycarbonylbenzoic acid?
4-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-propan-2-yloxycarbonylbenzoic acid has a molecular weight of 382.32 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-propan-2-yloxycarbonylbenzoic acid is sourced from PubChem (CID 154993265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).