2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;3-methylpyridine

C26H25NO8 — CID 69400823

IUPAC2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;3-methylpyridine
SMILESCc1ccc(C(=O)OC(C(=O)O)C(OC(=O)c2ccc(C)cc2)C(=O)O)cc1.Cc1cccnc1
InChIInChI=1S/C20H18O8.C6H7N/c1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14;1-6-3-2-4-7-5-6/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24);2-5H,1H3
InChIKeyIJDJPTHUKIUKJD-UHFFFAOYSA-N
MW479.49 g/mol
LogP3.61
Rot. Bonds7

About 2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;3-methylpyridine

2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;3-methylpyridine (PubChem CID 69400823) has the molecular formula C26H25NO8 and a molecular weight of 479.49 g/mol. Its IUPAC name is 2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;3-methylpyridine.

Molecular Properties

Compound Name2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;3-methylpyridine
PubChem CID69400823
Molecular FormulaC26H25NO8
Molecular Weight479.49 g/mol
Exact Mass479.16
IUPAC Name2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;3-methylpyridine
SMILESCc1ccc(C(=O)OC(C(=O)O)C(OC(=O)c2ccc(C)cc2)C(=O)O)cc1.Cc1cccnc1
InChIInChI=1S/C20H18O8.C6H7N/c1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14;1-6-3-2-4-7-5-6/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24);2-5H,1H3
InChIKeyIJDJPTHUKIUKJD-UHFFFAOYSA-N
XLogP3.61
TPSA140.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;3-methylpyridine?
The IUPAC name of 2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;3-methylpyridine (CID 69400823) is 2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;3-methylpyridine.
What is the SMILES notation for 2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;3-methylpyridine?
The canonical SMILES for 2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;3-methylpyridine is Cc1ccc(C(=O)OC(C(=O)O)C(OC(=O)c2ccc(C)cc2)C(=O)O)cc1.Cc1cccnc1.
What is the InChIKey of 2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;3-methylpyridine?
The InChIKey is IJDJPTHUKIUKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O8.C6H7N/c1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14;1-6-3-2-4-7-5-6/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24);2-5H,1H3.
What are the key properties of 2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;3-methylpyridine?
2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;3-methylpyridine has a molecular weight of 479.49 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;3-methylpyridine is sourced from PubChem (CID 69400823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).