[2-(2,4-dimethylphenyl)-2-oxoethyl] 2,4-dihydroxybenzoate

C17H16O5 — CID 7870764

IUPAC[2-(2,4-dimethylphenyl)-2-oxoethyl] 2,4-dihydroxybenzoate
SMILESCc1ccc(C(=O)COC(=O)c2ccc(O)cc2O)c(C)c1
InChIInChI=1S/C17H16O5/c1-10-3-5-13(11(2)7-10)16(20)9-22-17(21)14-6-4-12(18)8-15(14)19/h3-8,18-19H,9H2,1-2H3
InChIKeyYIUJKQVEGKYLJC-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.75
Rot. Bonds4

About [2-(2,4-dimethylphenyl)-2-oxoethyl] 2,4-dihydroxybenzoate

[2-(2,4-dimethylphenyl)-2-oxoethyl] 2,4-dihydroxybenzoate (PubChem CID 7870764) has the molecular formula C17H16O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is [2-(2,4-dimethylphenyl)-2-oxoethyl] 2,4-dihydroxybenzoate.

Molecular Properties

Compound Name[2-(2,4-dimethylphenyl)-2-oxoethyl] 2,4-dihydroxybenzoate
PubChem CID7870764
Molecular FormulaC17H16O5
Molecular Weight300.31 g/mol
Exact Mass300.10
IUPAC Name[2-(2,4-dimethylphenyl)-2-oxoethyl] 2,4-dihydroxybenzoate
SMILESCc1ccc(C(=O)COC(=O)c2ccc(O)cc2O)c(C)c1
InChIInChI=1S/C17H16O5/c1-10-3-5-13(11(2)7-10)16(20)9-22-17(21)14-6-4-12(18)8-15(14)19/h3-8,18-19H,9H2,1-2H3
InChIKeyYIUJKQVEGKYLJC-UHFFFAOYSA-N
XLogP2.75
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2-amino-2-oxoethyl) 2-hydroxy-4-methylbenzoate
CID 2469983
[2-(2,4-dimethylphenyl)-2-oxoethyl] 2-phenylbenzoate
CID 7229156
[2-(2,4-dimethylphenyl)-2-oxoethyl] naphthalene-1-carboxylate
CID 7785268
[2-(2-fluorophenyl)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 7501091
1-(2,4-dihydroxyphenyl)-2-(2,5-dimethylphenoxy)ethanone
CID 16641365
[2-(2,4-dimethylphenyl)-2-oxoethyl] 4-benzoylbenzoate
CID 2569453
[2-(2,4-dimethylphenyl)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 7864776
[2-(4-acetamidophenyl)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 7567867
(2-methoxy-5-methylphenyl)methyl 2,4-dihydroxybenzoate
CID 8954351
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 4802652
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2,5-dimethylbenzoate
CID 2519588
[2-(dimethylamino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 7567601

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethylphenyl)-2-oxoethyl] 2,4-dihydroxybenzoate?
The IUPAC name of [2-(2,4-dimethylphenyl)-2-oxoethyl] 2,4-dihydroxybenzoate (CID 7870764) is [2-(2,4-dimethylphenyl)-2-oxoethyl] 2,4-dihydroxybenzoate.
What is the SMILES notation for [2-(2,4-dimethylphenyl)-2-oxoethyl] 2,4-dihydroxybenzoate?
The canonical SMILES for [2-(2,4-dimethylphenyl)-2-oxoethyl] 2,4-dihydroxybenzoate is Cc1ccc(C(=O)COC(=O)c2ccc(O)cc2O)c(C)c1.
What is the InChIKey of [2-(2,4-dimethylphenyl)-2-oxoethyl] 2,4-dihydroxybenzoate?
The InChIKey is YIUJKQVEGKYLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O5/c1-10-3-5-13(11(2)7-10)16(20)9-22-17(21)14-6-4-12(18)8-15(14)19/h3-8,18-19H,9H2,1-2H3.
What are the key properties of [2-(2,4-dimethylphenyl)-2-oxoethyl] 2,4-dihydroxybenzoate?
[2-(2,4-dimethylphenyl)-2-oxoethyl] 2,4-dihydroxybenzoate has a molecular weight of 300.31 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethylphenyl)-2-oxoethyl] 2,4-dihydroxybenzoate is sourced from PubChem (CID 7870764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).