4-[2-[2-(3,4-dicarboxyphenyl)acetyl]oxy-2-oxoethyl]phthalic acid

C20H14O11 — CID 162070629

IUPAC4-[2-[2-(3,4-dicarboxyphenyl)acetyl]oxy-2-oxoethyl]phthalic acid
SMILESO=C(Cc1ccc(C(=O)O)c(C(=O)O)c1)OC(=O)Cc1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C20H14O11/c21-15(7-9-1-3-11(17(23)24)13(5-9)19(27)28)31-16(22)8-10-2-4-12(18(25)26)14(6-10)20(29)30/h1-6H,7-8H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)
InChIKeyZBAKXVLSEWVTLA-UHFFFAOYSA-N
MW430.32 g/mol
LogP1.33
Rot. Bonds8

About 4-[2-[2-(3,4-dicarboxyphenyl)acetyl]oxy-2-oxoethyl]phthalic acid

4-[2-[2-(3,4-dicarboxyphenyl)acetyl]oxy-2-oxoethyl]phthalic acid (PubChem CID 162070629) has the molecular formula C20H14O11 and a molecular weight of 430.32 g/mol. Its IUPAC name is 4-[2-[2-(3,4-dicarboxyphenyl)acetyl]oxy-2-oxoethyl]phthalic acid.

Molecular Properties

Compound Name4-[2-[2-(3,4-dicarboxyphenyl)acetyl]oxy-2-oxoethyl]phthalic acid
PubChem CID162070629
Molecular FormulaC20H14O11
Molecular Weight430.32 g/mol
Exact Mass430.05
IUPAC Name4-[2-[2-(3,4-dicarboxyphenyl)acetyl]oxy-2-oxoethyl]phthalic acid
SMILESO=C(Cc1ccc(C(=O)O)c(C(=O)O)c1)OC(=O)Cc1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C20H14O11/c21-15(7-9-1-3-11(17(23)24)13(5-9)19(27)28)31-16(22)8-10-2-4-12(18(25)26)14(6-10)20(29)30/h1-6H,7-8H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)
InChIKeyZBAKXVLSEWVTLA-UHFFFAOYSA-N
XLogP1.33
TPSA192.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.32
LogP ≤ 51.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(aminomethyl)phthalic acid;hydrochloride
CID 138040223
2-fluoro-4-(2-methoxy-2-oxoethyl)benzoic acid
CID 163291974
3-[(2,3-dicarboxyphenyl)methyl]phthalic acid;4-[(3,4-dicarboxyphenyl)methyl]phthalic acid
CID 158991172
4-(5-(18F)fluoropentyl)phthalic acid
CID 71765931
5-(3-bromo-2-oxopropyl)-2-ethoxycarbonylbenzoic acid
CID 134641855
benzene-1,2,4,5-tetracarboxylic acid;lanthanum
CID 157172767
4-[[4-[1-[4-[(3,4-dicarboxyphenyl)methyl]phenyl]ethyl]phenyl]methyl]phthalic acid
CID 22709094
4-[[carboxymethyl(methyl)amino]methyl]phthalic acid
CID 122189594
4-[2-(3,4-dicarboxyphenyl)ethynyl]phthalic acid
CID 146344853
4-[4-[2-[4-(3,4-dicarboxybenzoyl)phenyl]ethyl]benzoyl]phthalic acid
CID 54555161
2-hydroxy-5-(2-oxopropyl)benzoic acid
CID 24721592
(2-phenylacetyl) propanoate
CID 91029268

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(3,4-dicarboxyphenyl)acetyl]oxy-2-oxoethyl]phthalic acid?
The IUPAC name of 4-[2-[2-(3,4-dicarboxyphenyl)acetyl]oxy-2-oxoethyl]phthalic acid (CID 162070629) is 4-[2-[2-(3,4-dicarboxyphenyl)acetyl]oxy-2-oxoethyl]phthalic acid.
What is the SMILES notation for 4-[2-[2-(3,4-dicarboxyphenyl)acetyl]oxy-2-oxoethyl]phthalic acid?
The canonical SMILES for 4-[2-[2-(3,4-dicarboxyphenyl)acetyl]oxy-2-oxoethyl]phthalic acid is O=C(Cc1ccc(C(=O)O)c(C(=O)O)c1)OC(=O)Cc1ccc(C(=O)O)c(C(=O)O)c1.
What is the InChIKey of 4-[2-[2-(3,4-dicarboxyphenyl)acetyl]oxy-2-oxoethyl]phthalic acid?
The InChIKey is ZBAKXVLSEWVTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O11/c21-15(7-9-1-3-11(17(23)24)13(5-9)19(27)28)31-16(22)8-10-2-4-12(18(25)26)14(6-10)20(29)30/h1-6H,7-8H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30).
What are the key properties of 4-[2-[2-(3,4-dicarboxyphenyl)acetyl]oxy-2-oxoethyl]phthalic acid?
4-[2-[2-(3,4-dicarboxyphenyl)acetyl]oxy-2-oxoethyl]phthalic acid has a molecular weight of 430.32 g/mol, XLogP of 1.33, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(3,4-dicarboxyphenyl)acetyl]oxy-2-oxoethyl]phthalic acid is sourced from PubChem (CID 162070629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).