2,3-bis[(4-methylphenoxy)carbonyl]butanedioic acid

C20H18O8 — CID 59543954

IUPAC2,3-bis[(4-methylphenoxy)carbonyl]butanedioic acid
SMILESCc1ccc(OC(=O)C(C(=O)O)C(C(=O)O)C(=O)Oc2ccc(C)cc2)cc1
InChIInChI=1S/C20H18O8/c1-11-3-7-13(8-4-11)27-19(25)15(17(21)22)16(18(23)24)20(26)28-14-9-5-12(2)6-10-14/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24)
InChIKeyNQSHFZGUSNQPMN-UHFFFAOYSA-N
MW386.36 g/mol
LogP2.22
Rot. Bonds7

About 2,3-bis[(4-methylphenoxy)carbonyl]butanedioic acid

2,3-bis[(4-methylphenoxy)carbonyl]butanedioic acid (PubChem CID 59543954) has the molecular formula C20H18O8 and a molecular weight of 386.36 g/mol. Its IUPAC name is 2,3-bis[(4-methylphenoxy)carbonyl]butanedioic acid.

Molecular Properties

Compound Name2,3-bis[(4-methylphenoxy)carbonyl]butanedioic acid
PubChem CID59543954
Molecular FormulaC20H18O8
Molecular Weight386.36 g/mol
Exact Mass386.10
IUPAC Name2,3-bis[(4-methylphenoxy)carbonyl]butanedioic acid
SMILESCc1ccc(OC(=O)C(C(=O)O)C(C(=O)O)C(=O)Oc2ccc(C)cc2)cc1
InChIInChI=1S/C20H18O8/c1-11-3-7-13(8-4-11)27-19(25)15(17(21)22)16(18(23)24)20(26)28-14-9-5-12(2)6-10-14/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24)
InChIKeyNQSHFZGUSNQPMN-UHFFFAOYSA-N
XLogP2.22
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-2,3-bis[(4-methylphenoxy)carbonyl]butanedioic acid
CID 11714845
(2S,3S)-2-(4-methylbenzoyl)oxy-3-(4-methylphenoxy)carbonylbutanedioic acid
CID 13457866
(2R,3S)-2,3-bis(phenoxycarbonyl)butanedioic acid
CID 1268149
(4-methylphenyl) hydrogen carbonate
CID 19016637
bis(4-methylphenyl) carbonate;ethane
CID 145416039
(4-methylphenyl) 2-methylsulfanyl-2-phenylacetate
CID 15433121
(4-methylphenyl) acetate;zinc
CID 159589232
bis(4-methylphenyl) (2R)-2-ethylbutanedioate
CID 174392449
[4-(2-bromopropanoyloxy)phenyl]-bis(4-methylphenyl)sulfanium
CID 156684178
hydroxy (4-methylphenyl) carbonate
CID 142152558
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
(4-methylphenoxy)methanethioic S-acid;hydrochloride
CID 88842669

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[(4-methylphenoxy)carbonyl]butanedioic acid?
The IUPAC name of 2,3-bis[(4-methylphenoxy)carbonyl]butanedioic acid (CID 59543954) is 2,3-bis[(4-methylphenoxy)carbonyl]butanedioic acid.
What is the SMILES notation for 2,3-bis[(4-methylphenoxy)carbonyl]butanedioic acid?
The canonical SMILES for 2,3-bis[(4-methylphenoxy)carbonyl]butanedioic acid is Cc1ccc(OC(=O)C(C(=O)O)C(C(=O)O)C(=O)Oc2ccc(C)cc2)cc1.
What is the InChIKey of 2,3-bis[(4-methylphenoxy)carbonyl]butanedioic acid?
The InChIKey is NQSHFZGUSNQPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O8/c1-11-3-7-13(8-4-11)27-19(25)15(17(21)22)16(18(23)24)20(26)28-14-9-5-12(2)6-10-14/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 2,3-bis[(4-methylphenoxy)carbonyl]butanedioic acid?
2,3-bis[(4-methylphenoxy)carbonyl]butanedioic acid has a molecular weight of 386.36 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[(4-methylphenoxy)carbonyl]butanedioic acid is sourced from PubChem (CID 59543954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).