2-[[4-(2-hydroxyphenyl)phenyl]methyl]-2-[(2-methylpropan-2-yl)oxymethyl]propanedioic acid

C21H24O6 — CID 135194246

IUPAC2-[[4-(2-hydroxyphenyl)phenyl]methyl]-2-[(2-methylpropan-2-yl)oxymethyl]propanedioic acid
SMILESCC(C)(C)OCC(Cc1ccc(-c2ccccc2O)cc1)(C(=O)O)C(=O)O
InChIInChI=1S/C21H24O6/c1-20(2,3)27-13-21(18(23)24,19(25)26)12-14-8-10-15(11-9-14)16-6-4-5-7-17(16)22/h4-11,22H,12-13H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyAGZFZLCZBQHEFJ-UHFFFAOYSA-N
MW372.42 g/mol
LogP3.57
Rot. Bonds7

About 2-[[4-(2-hydroxyphenyl)phenyl]methyl]-2-[(2-methylpropan-2-yl)oxymethyl]propanedioic acid

2-[[4-(2-hydroxyphenyl)phenyl]methyl]-2-[(2-methylpropan-2-yl)oxymethyl]propanedioic acid (PubChem CID 135194246) has the molecular formula C21H24O6 and a molecular weight of 372.42 g/mol. Its IUPAC name is 2-[[4-(2-hydroxyphenyl)phenyl]methyl]-2-[(2-methylpropan-2-yl)oxymethyl]propanedioic acid.

Molecular Properties

Compound Name2-[[4-(2-hydroxyphenyl)phenyl]methyl]-2-[(2-methylpropan-2-yl)oxymethyl]propanedioic acid
PubChem CID135194246
Molecular FormulaC21H24O6
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name2-[[4-(2-hydroxyphenyl)phenyl]methyl]-2-[(2-methylpropan-2-yl)oxymethyl]propanedioic acid
SMILESCC(C)(C)OCC(Cc1ccc(-c2ccccc2O)cc1)(C(=O)O)C(=O)O
InChIInChI=1S/C21H24O6/c1-20(2,3)27-13-21(18(23)24,19(25)26)12-14-8-10-15(11-9-14)16-6-4-5-7-17(16)22/h4-11,22H,12-13H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyAGZFZLCZBQHEFJ-UHFFFAOYSA-N
XLogP3.57
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-methylpropan-2-yl)oxymethyl]-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]propanedioic acid
CID 135194250
1,3-bis[4-(2-hydroxyphenyl)phenyl]propan-2-one
CID 70549715
1,1'-biphenyl;ethanol;2-phenylphenol
CID 90025475
2-benzyl-2-pentylpropanedioic acid
CID 141045476
2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid
CID 14551025
(2S)-2-benzyl-2-methoxycarbonylbutanoic acid
CID 45141431
methyl hydrogen carbonate;2-phenylphenol
CID 67829227
lithium;potassium;2-benzyl-2-ethylpropanedioic acid;hydride
CID 174967849
1-[4-(2-hydroxyphenyl)phenyl]propan-1-one
CID 19877656
oxalic acid;2-phenylphenol
CID 162319962
2,2-bis[(2-hydroxyphenyl)methyl]propanedioic acid
CID 70599857
2-[4-[2-[4-[2-[4-(2-hydroxyphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenol
CID 102334535

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-hydroxyphenyl)phenyl]methyl]-2-[(2-methylpropan-2-yl)oxymethyl]propanedioic acid?
The IUPAC name of 2-[[4-(2-hydroxyphenyl)phenyl]methyl]-2-[(2-methylpropan-2-yl)oxymethyl]propanedioic acid (CID 135194246) is 2-[[4-(2-hydroxyphenyl)phenyl]methyl]-2-[(2-methylpropan-2-yl)oxymethyl]propanedioic acid.
What is the SMILES notation for 2-[[4-(2-hydroxyphenyl)phenyl]methyl]-2-[(2-methylpropan-2-yl)oxymethyl]propanedioic acid?
The canonical SMILES for 2-[[4-(2-hydroxyphenyl)phenyl]methyl]-2-[(2-methylpropan-2-yl)oxymethyl]propanedioic acid is CC(C)(C)OCC(Cc1ccc(-c2ccccc2O)cc1)(C(=O)O)C(=O)O.
What is the InChIKey of 2-[[4-(2-hydroxyphenyl)phenyl]methyl]-2-[(2-methylpropan-2-yl)oxymethyl]propanedioic acid?
The InChIKey is AGZFZLCZBQHEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O6/c1-20(2,3)27-13-21(18(23)24,19(25)26)12-14-8-10-15(11-9-14)16-6-4-5-7-17(16)22/h4-11,22H,12-13H2,1-3H3,(H,23,24)(H,25,26).
What are the key properties of 2-[[4-(2-hydroxyphenyl)phenyl]methyl]-2-[(2-methylpropan-2-yl)oxymethyl]propanedioic acid?
2-[[4-(2-hydroxyphenyl)phenyl]methyl]-2-[(2-methylpropan-2-yl)oxymethyl]propanedioic acid has a molecular weight of 372.42 g/mol, XLogP of 3.57, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-hydroxyphenyl)phenyl]methyl]-2-[(2-methylpropan-2-yl)oxymethyl]propanedioic acid is sourced from PubChem (CID 135194246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).