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

C18H10O8 — CID 142574667

IUPAC4-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-methoxycarbonylbenzoic acid
SMILESCOC(=O)c1cc(C(=O)c2ccc3c(c2)C(=O)OC3=O)ccc1C(=O)O
InChIInChI=1S/C18H10O8/c1-25-16(22)12-6-8(2-4-10(12)15(20)21)14(19)9-3-5-11-13(7-9)18(24)26-17(11)23/h2-7H,1H3,(H,20,21)
InChIKeyVUPRNYWMVNCTBS-UHFFFAOYSA-N
MW354.27 g/mol
LogP1.71
Rot. Bonds4

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

4-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-methoxycarbonylbenzoic acid (PubChem CID 142574667) has the molecular formula C18H10O8 and a molecular weight of 354.27 g/mol. Its IUPAC name is 4-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-methoxycarbonylbenzoic acid.

Molecular Properties

Compound Name4-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-methoxycarbonylbenzoic acid
PubChem CID142574667
Molecular FormulaC18H10O8
Molecular Weight354.27 g/mol
Exact Mass354.04
IUPAC Name4-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-methoxycarbonylbenzoic acid
SMILESCOC(=O)c1cc(C(=O)c2ccc3c(c2)C(=O)OC3=O)ccc1C(=O)O
InChIInChI=1S/C18H10O8/c1-25-16(22)12-6-8(2-4-10(12)15(20)21)14(19)9-3-5-11-13(7-9)18(24)26-17(11)23/h2-7H,1H3,(H,20,21)
InChIKeyVUPRNYWMVNCTBS-UHFFFAOYSA-N
XLogP1.71
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 51.71
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-propan-2-yloxycarbonylbenzoic acid
CID 154993265
4-(4-carboxy-3-ethoxycarbonylbenzoyl)-2-methoxycarbonylbenzoic acid
CID 54450854
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
1,3-dioxo-2-benzofuran-5-carboxylic acid;propane
CID 88813188
ethane;4-methoxycarbonylphthalic acid
CID 143938031
5-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoacetyl]-2-benzofuran-1,3-dione
CID 118399224
methyl 2-(1,3-dioxo-2-benzofuran-5-yl)prop-2-enoate
CID 174538888
4-chloro-2-methoxycarbonylbenzoic acid
CID 58541939
4-[3-carboxy-4-[(7,11,13,16,18,22,24-heptahydroxy-9,20-dioxo-5-octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3(8),4,6,10,12,14,16,18,21,23,25-tridecaenyl)oxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid
CID 169313111
benzene-1,3,5-tricarboxylic acid;1,3-dioxo-2-benzofuran-5-carbonyl chloride
CID 87560099
4-(4-carboxy-3-propan-2-yloxycarbonylbenzoyl)-2-propan-2-yloxycarbonylbenzoic acid
CID 54551739
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

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-methoxycarbonylbenzoic acid?
The IUPAC name of 4-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-methoxycarbonylbenzoic acid (CID 142574667) is 4-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-methoxycarbonylbenzoic acid.
What is the SMILES notation for 4-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-methoxycarbonylbenzoic acid?
The canonical SMILES for 4-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-methoxycarbonylbenzoic acid is COC(=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-methoxycarbonylbenzoic acid?
The InChIKey is VUPRNYWMVNCTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10O8/c1-25-16(22)12-6-8(2-4-10(12)15(20)21)14(19)9-3-5-11-13(7-9)18(24)26-17(11)23/h2-7H,1H3,(H,20,21).
What are the key properties of 4-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-methoxycarbonylbenzoic acid?
4-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-methoxycarbonylbenzoic acid has a molecular weight of 354.27 g/mol, XLogP of 1.71, 4 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-methoxycarbonylbenzoic acid is sourced from PubChem (CID 142574667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).