2-[4-methyl-3-[2-[2-(4-methylphenyl)acetyl]oxyacetyl]phenyl]acetic acid

C20H20O5 — CID 86053816

IUPAC2-[4-methyl-3-[2-[2-(4-methylphenyl)acetyl]oxyacetyl]phenyl]acetic acid
SMILESCc1ccc(CC(=O)OCC(=O)c2cc(CC(=O)O)ccc2C)cc1
InChIInChI=1S/C20H20O5/c1-13-3-6-15(7-4-13)11-20(24)25-12-18(21)17-9-16(10-19(22)23)8-5-14(17)2/h3-9H,10-12H2,1-2H3,(H,22,23)
InChIKeyKSGRACAHVBHKSP-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.90
Rot. Bonds7

About 2-[4-methyl-3-[2-[2-(4-methylphenyl)acetyl]oxyacetyl]phenyl]acetic acid

2-[4-methyl-3-[2-[2-(4-methylphenyl)acetyl]oxyacetyl]phenyl]acetic acid (PubChem CID 86053816) has the molecular formula C20H20O5 and a molecular weight of 340.38 g/mol. Its IUPAC name is 2-[4-methyl-3-[2-[2-(4-methylphenyl)acetyl]oxyacetyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-methyl-3-[2-[2-(4-methylphenyl)acetyl]oxyacetyl]phenyl]acetic acid
PubChem CID86053816
Molecular FormulaC20H20O5
Molecular Weight340.38 g/mol
Exact Mass340.13
IUPAC Name2-[4-methyl-3-[2-[2-(4-methylphenyl)acetyl]oxyacetyl]phenyl]acetic acid
SMILESCc1ccc(CC(=O)OCC(=O)c2cc(CC(=O)O)ccc2C)cc1
InChIInChI=1S/C20H20O5/c1-13-3-6-15(7-4-13)11-20(24)25-12-18(21)17-9-16(10-19(22)23)8-5-14(17)2/h3-9H,10-12H2,1-2H3,(H,22,23)
InChIKeyKSGRACAHVBHKSP-UHFFFAOYSA-N
XLogP2.90
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]-4-methylphenyl]acetic acid
CID 102464849
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(3,4-dimethylphenyl)acetate
CID 7904837
lithium;carbanide;2-(4-methylphenyl)acetic acid
CID 161212911
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylbenzoate
CID 882281
2-[4-(2,5-dimethylphenyl)phenyl]acetic acid
CID 82044426
2-[2-(2,5-dimethylphenyl)-2-oxoethoxy]acetic acid
CID 61328943
ethyl 2-[3-(2-chloropropanoyl)-4-methylphenyl]acetate
CID 134614851
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate
CID 42007014
2-[3-[2-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]-4-methylphenyl]acetic acid
CID 102464852
bis[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-but-2-enedioate
CID 46803606
4-[2-(4-methylphenyl)acetyl]oxybutanoic acid
CID 126736407
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-benzamidoacetate
CID 2625404

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-3-[2-[2-(4-methylphenyl)acetyl]oxyacetyl]phenyl]acetic acid?
The IUPAC name of 2-[4-methyl-3-[2-[2-(4-methylphenyl)acetyl]oxyacetyl]phenyl]acetic acid (CID 86053816) is 2-[4-methyl-3-[2-[2-(4-methylphenyl)acetyl]oxyacetyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-methyl-3-[2-[2-(4-methylphenyl)acetyl]oxyacetyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-methyl-3-[2-[2-(4-methylphenyl)acetyl]oxyacetyl]phenyl]acetic acid is Cc1ccc(CC(=O)OCC(=O)c2cc(CC(=O)O)ccc2C)cc1.
What is the InChIKey of 2-[4-methyl-3-[2-[2-(4-methylphenyl)acetyl]oxyacetyl]phenyl]acetic acid?
The InChIKey is KSGRACAHVBHKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O5/c1-13-3-6-15(7-4-13)11-20(24)25-12-18(21)17-9-16(10-19(22)23)8-5-14(17)2/h3-9H,10-12H2,1-2H3,(H,22,23).
What are the key properties of 2-[4-methyl-3-[2-[2-(4-methylphenyl)acetyl]oxyacetyl]phenyl]acetic acid?
2-[4-methyl-3-[2-[2-(4-methylphenyl)acetyl]oxyacetyl]phenyl]acetic acid has a molecular weight of 340.38 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-3-[2-[2-(4-methylphenyl)acetyl]oxyacetyl]phenyl]acetic acid is sourced from PubChem (CID 86053816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).