2,3-bis[(4-methoxybenzoyl)oxy]butanedioic acid

C20H18O10 — CID 10273497

IUPAC2,3-bis[(4-methoxybenzoyl)oxy]butanedioic acid
SMILESCOc1ccc(C(=O)OC(C(=O)O)C(OC(=O)c2ccc(OC)cc2)C(=O)O)cc1
InChIInChI=1S/C20H18O10/c1-27-13-7-3-11(4-8-13)19(25)29-15(17(21)22)16(18(23)24)30-20(26)12-5-9-14(28-2)10-6-12/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24)
InChIKeyKWWCVCFQHGKOMI-UHFFFAOYSA-N
MW418.35 g/mol
LogP1.62
Rot. Bonds9

About 2,3-bis[(4-methoxybenzoyl)oxy]butanedioic acid

2,3-bis[(4-methoxybenzoyl)oxy]butanedioic acid (PubChem CID 10273497) has the molecular formula C20H18O10 and a molecular weight of 418.35 g/mol. Its IUPAC name is 2,3-bis[(4-methoxybenzoyl)oxy]butanedioic acid.

Molecular Properties

Compound Name2,3-bis[(4-methoxybenzoyl)oxy]butanedioic acid
PubChem CID10273497
Molecular FormulaC20H18O10
Molecular Weight418.35 g/mol
Exact Mass418.09
IUPAC Name2,3-bis[(4-methoxybenzoyl)oxy]butanedioic acid
SMILESCOc1ccc(C(=O)OC(C(=O)O)C(OC(=O)c2ccc(OC)cc2)C(=O)O)cc1
InChIInChI=1S/C20H18O10/c1-27-13-7-3-11(4-8-13)19(25)29-15(17(21)22)16(18(23)24)30-20(26)12-5-9-14(28-2)10-6-12/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24)
InChIKeyKWWCVCFQHGKOMI-UHFFFAOYSA-N
XLogP1.62
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.35
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-(4-methoxyanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 5221429
(2R,3R)-4-[2-(4-methoxybenzoyl)hydrazinyl]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126382064
2-(4-methoxybenzoyl)oxybutanoic acid
CID 126720866
1-hydroxyethyl 4-methoxybenzoate
CID 67719638
(2S)-2-(4-methoxybenzoyl)oxybutanedioic acid
CID 143010204
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] benzoate
CID 13123780
(2R,3R)-2-acetyloxy-3-benzoyloxybutanedioic acid
CID 159363648
[(1S)-1,2-dimethoxyethyl] 4-methoxybenzoate
CID 125479255
formic acid;methyl 4-methoxybenzoate
CID 159779883
anisole;methyl 4-methoxybenzoate
CID 158093995
2-(4-methoxybenzoyl)oxypropyl 4-methoxybenzoate
CID 90778073
(2S,3S)-4-(4-methoxyanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 41301846

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[(4-methoxybenzoyl)oxy]butanedioic acid?
The IUPAC name of 2,3-bis[(4-methoxybenzoyl)oxy]butanedioic acid (CID 10273497) is 2,3-bis[(4-methoxybenzoyl)oxy]butanedioic acid.
What is the SMILES notation for 2,3-bis[(4-methoxybenzoyl)oxy]butanedioic acid?
The canonical SMILES for 2,3-bis[(4-methoxybenzoyl)oxy]butanedioic acid is COc1ccc(C(=O)OC(C(=O)O)C(OC(=O)c2ccc(OC)cc2)C(=O)O)cc1.
What is the InChIKey of 2,3-bis[(4-methoxybenzoyl)oxy]butanedioic acid?
The InChIKey is KWWCVCFQHGKOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O10/c1-27-13-7-3-11(4-8-13)19(25)29-15(17(21)22)16(18(23)24)30-20(26)12-5-9-14(28-2)10-6-12/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 2,3-bis[(4-methoxybenzoyl)oxy]butanedioic acid?
2,3-bis[(4-methoxybenzoyl)oxy]butanedioic acid has a molecular weight of 418.35 g/mol, XLogP of 1.62, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[(4-methoxybenzoyl)oxy]butanedioic acid is sourced from PubChem (CID 10273497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).