2,3-bis(4-hydroxy-2-methylphenyl)terephthalic acid

C22H18O6 — CID 67898898

IUPAC2,3-bis(4-hydroxy-2-methylphenyl)terephthalic acid
SMILESCc1cc(O)ccc1-c1c(C(=O)O)ccc(C(=O)O)c1-c1ccc(O)cc1C
InChIInChI=1S/C22H18O6/c1-11-9-13(23)3-5-15(11)19-17(21(25)26)7-8-18(22(27)28)20(19)16-6-4-14(24)10-12(16)2/h3-10,23-24H,1-2H3,(H,25,26)(H,27,28)
InChIKeyPIYJFIVGDRBNJN-UHFFFAOYSA-N
MW378.38 g/mol
LogP4.45
Rot. Bonds4

About 2,3-bis(4-hydroxy-2-methylphenyl)terephthalic acid

2,3-bis(4-hydroxy-2-methylphenyl)terephthalic acid (PubChem CID 67898898) has the molecular formula C22H18O6 and a molecular weight of 378.38 g/mol. Its IUPAC name is 2,3-bis(4-hydroxy-2-methylphenyl)terephthalic acid.

Molecular Properties

Compound Name2,3-bis(4-hydroxy-2-methylphenyl)terephthalic acid
PubChem CID67898898
Molecular FormulaC22H18O6
Molecular Weight378.38 g/mol
Exact Mass378.11
IUPAC Name2,3-bis(4-hydroxy-2-methylphenyl)terephthalic acid
SMILESCc1cc(O)ccc1-c1c(C(=O)O)ccc(C(=O)O)c1-c1ccc(O)cc1C
InChIInChI=1S/C22H18O6/c1-11-9-13(23)3-5-15(11)19-17(21(25)26)7-8-18(22(27)28)20(19)16-6-4-14(24)10-12(16)2/h3-10,23-24H,1-2H3,(H,25,26)(H,27,28)
InChIKeyPIYJFIVGDRBNJN-UHFFFAOYSA-N
XLogP4.45
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

benzene-1,4-diol;4-hydroxy-2-methylbenzoic acid
CID 67940861
2-ethyl-4-hydroxybenzoic acid;4-hydroxy-2-methylbenzoic acid
CID 70039080
2,4-dihydroxybenzoic acid
CID 1491
4-hydroxyphthalic acid;hydrate
CID 171991193
4-hydroxy-2-methylbenzoyl chloride
CID 103689413
4-hydroxy-2-methylbenzoic acid;4-hydroxy-2-propylbenzoic acid
CID 70586681
3-(4-hydroxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 137013113
2-[3-(2-carboxy-5-hydroxyphenyl)phenyl]-4-hydroxybenzoic acid
CID 146356534
4-chloro-2-(4-chloro-2-methylphenyl)benzoic acid
CID 53226756
2,5-dihydroxybenzoic acid;methanol
CID 174970806
2-(2-carboxyphenyl)-3,4-dimethylbenzoic acid
CID 18692681
4-(2,6-dimethoxyphenyl)-3-methylphenol
CID 116811421

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(4-hydroxy-2-methylphenyl)terephthalic acid?
The IUPAC name of 2,3-bis(4-hydroxy-2-methylphenyl)terephthalic acid (CID 67898898) is 2,3-bis(4-hydroxy-2-methylphenyl)terephthalic acid.
What is the SMILES notation for 2,3-bis(4-hydroxy-2-methylphenyl)terephthalic acid?
The canonical SMILES for 2,3-bis(4-hydroxy-2-methylphenyl)terephthalic acid is Cc1cc(O)ccc1-c1c(C(=O)O)ccc(C(=O)O)c1-c1ccc(O)cc1C.
What is the InChIKey of 2,3-bis(4-hydroxy-2-methylphenyl)terephthalic acid?
The InChIKey is PIYJFIVGDRBNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O6/c1-11-9-13(23)3-5-15(11)19-17(21(25)26)7-8-18(22(27)28)20(19)16-6-4-14(24)10-12(16)2/h3-10,23-24H,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 2,3-bis(4-hydroxy-2-methylphenyl)terephthalic acid?
2,3-bis(4-hydroxy-2-methylphenyl)terephthalic acid has a molecular weight of 378.38 g/mol, XLogP of 4.45, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(4-hydroxy-2-methylphenyl)terephthalic acid is sourced from PubChem (CID 67898898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).