4-[5-(hydroxymethyl)-1,3-dioxo-2-benzofuran-4-carbonyl]oxy-2-(2-hydroxy-4-methylphenoxy)benzoic acid

C24H16O10 — CID 167171531

IUPAC4-[5-(hydroxymethyl)-1,3-dioxo-2-benzofuran-4-carbonyl]oxy-2-(2-hydroxy-4-methylphenoxy)benzoic acid
SMILESCc1ccc(Oc2cc(OC(=O)c3c(CO)ccc4c3C(=O)OC4=O)ccc2C(=O)O)c(O)c1
InChIInChI=1S/C24H16O10/c1-11-2-7-17(16(26)8-11)33-18-9-13(4-6-14(18)21(27)28)32-23(30)19-12(10-25)3-5-15-20(19)24(31)34-22(15)29/h2-9,25-26H,10H2,1H3,(H,27,28)
InChIKeyMQUKASBZJCZSRY-UHFFFAOYSA-N
MW464.38 g/mol
LogP3.21
Rot. Bonds6

About 4-[5-(hydroxymethyl)-1,3-dioxo-2-benzofuran-4-carbonyl]oxy-2-(2-hydroxy-4-methylphenoxy)benzoic acid

4-[5-(hydroxymethyl)-1,3-dioxo-2-benzofuran-4-carbonyl]oxy-2-(2-hydroxy-4-methylphenoxy)benzoic acid (PubChem CID 167171531) has the molecular formula C24H16O10 and a molecular weight of 464.38 g/mol. Its IUPAC name is 4-[5-(hydroxymethyl)-1,3-dioxo-2-benzofuran-4-carbonyl]oxy-2-(2-hydroxy-4-methylphenoxy)benzoic acid.

Molecular Properties

Compound Name4-[5-(hydroxymethyl)-1,3-dioxo-2-benzofuran-4-carbonyl]oxy-2-(2-hydroxy-4-methylphenoxy)benzoic acid
PubChem CID167171531
Molecular FormulaC24H16O10
Molecular Weight464.38 g/mol
Exact Mass464.07
IUPAC Name4-[5-(hydroxymethyl)-1,3-dioxo-2-benzofuran-4-carbonyl]oxy-2-(2-hydroxy-4-methylphenoxy)benzoic acid
SMILESCc1ccc(Oc2cc(OC(=O)c3c(CO)ccc4c3C(=O)OC4=O)ccc2C(=O)O)c(O)c1
InChIInChI=1S/C24H16O10/c1-11-2-7-17(16(26)8-11)33-18-9-13(4-6-14(18)21(27)28)32-23(30)19-12(10-25)3-5-15-20(19)24(31)34-22(15)29/h2-9,25-26H,10H2,1H3,(H,27,28)
InChIKeyMQUKASBZJCZSRY-UHFFFAOYSA-N
XLogP3.21
TPSA156.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.38
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[5-(hydroxymethyl)-1,3-dioxo-2-benzofuran-4-carbonyl]oxy-2-(2-hydroxy-4-methylphenoxy)benzoic acid with MolForge

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Related Compounds

(1,3-dioxo-2-benzofuran-5-yl) 4-methylbenzoate
CID 54004932
2-[4-(2-hydroxyethyl)phenoxy]-4-methylbenzoic acid
CID 107708690
2-(2-bromo-4-methylphenoxy)-4-methylbenzoic acid
CID 63513152
2-(4-methoxyphenoxy)-4-methylbenzoic acid
CID 55107428
2-[2-(carboxymethyl)-5-methylphenoxy]benzoic acid
CID 19102969
2-(3-ethylphenoxy)-4-methylbenzoic acid
CID 63513493
2-(2-hydroxy-5-methylphenoxy)benzoic acid
CID 14221471
2-[(2-chloro-4-methylphenyl)methoxy]-4-methylbenzoic acid
CID 106861515
ethane;2-hydroxy-4-methylbenzoic acid
CID 145280120
4-methyl-2-(4-sulfamoylphenoxy)benzoic acid
CID 61395743
2-(3-chlorophenoxy)-4-methylbenzoic acid
CID 55107381
2-[(2-fluoro-4-methoxyphenyl)methoxy]-4-methylbenzoic acid
CID 102875976

Frequently Asked Questions

What is the IUPAC name of 4-[5-(hydroxymethyl)-1,3-dioxo-2-benzofuran-4-carbonyl]oxy-2-(2-hydroxy-4-methylphenoxy)benzoic acid?
The IUPAC name of 4-[5-(hydroxymethyl)-1,3-dioxo-2-benzofuran-4-carbonyl]oxy-2-(2-hydroxy-4-methylphenoxy)benzoic acid (CID 167171531) is 4-[5-(hydroxymethyl)-1,3-dioxo-2-benzofuran-4-carbonyl]oxy-2-(2-hydroxy-4-methylphenoxy)benzoic acid.
What is the SMILES notation for 4-[5-(hydroxymethyl)-1,3-dioxo-2-benzofuran-4-carbonyl]oxy-2-(2-hydroxy-4-methylphenoxy)benzoic acid?
The canonical SMILES for 4-[5-(hydroxymethyl)-1,3-dioxo-2-benzofuran-4-carbonyl]oxy-2-(2-hydroxy-4-methylphenoxy)benzoic acid is Cc1ccc(Oc2cc(OC(=O)c3c(CO)ccc4c3C(=O)OC4=O)ccc2C(=O)O)c(O)c1.
What is the InChIKey of 4-[5-(hydroxymethyl)-1,3-dioxo-2-benzofuran-4-carbonyl]oxy-2-(2-hydroxy-4-methylphenoxy)benzoic acid?
The InChIKey is MQUKASBZJCZSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16O10/c1-11-2-7-17(16(26)8-11)33-18-9-13(4-6-14(18)21(27)28)32-23(30)19-12(10-25)3-5-15-20(19)24(31)34-22(15)29/h2-9,25-26H,10H2,1H3,(H,27,28).
What are the key properties of 4-[5-(hydroxymethyl)-1,3-dioxo-2-benzofuran-4-carbonyl]oxy-2-(2-hydroxy-4-methylphenoxy)benzoic acid?
4-[5-(hydroxymethyl)-1,3-dioxo-2-benzofuran-4-carbonyl]oxy-2-(2-hydroxy-4-methylphenoxy)benzoic acid has a molecular weight of 464.38 g/mol, XLogP of 3.21, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(hydroxymethyl)-1,3-dioxo-2-benzofuran-4-carbonyl]oxy-2-(2-hydroxy-4-methylphenoxy)benzoic acid is sourced from PubChem (CID 167171531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).