[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate

C25H32O4 — CID 8828538

IUPAC[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate
SMILESCc1cc(C)c(C)c(C(=O)COC(=O)c2cc(C(C)C)cc(C(C)C)c2O)c1C
InChIInChI=1S/C25H32O4/c1-13(2)19-10-20(14(3)4)24(27)21(11-19)25(28)29-12-22(26)23-17(7)15(5)9-16(6)18(23)8/h9-11,13-14,27H,12H2,1-8H3
InChIKeyPFZFSTGGANBCEA-UHFFFAOYSA-N
MW396.53 g/mol
LogP5.91
Rot. Bonds6

About [2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate

[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate (PubChem CID 8828538) has the molecular formula C25H32O4 and a molecular weight of 396.53 g/mol. Its IUPAC name is [2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate
PubChem CID8828538
Molecular FormulaC25H32O4
Molecular Weight396.53 g/mol
Exact Mass396.23
IUPAC Name[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate
SMILESCc1cc(C)c(C)c(C(=O)COC(=O)c2cc(C(C)C)cc(C(C)C)c2O)c1C
InChIInChI=1S/C25H32O4/c1-13(2)19-10-20(14(3)4)24(27)21(11-19)25(28)29-12-22(26)23-17(7)15(5)9-16(6)18(23)8/h9-11,13-14,27H,12H2,1-8H3
InChIKeyPFZFSTGGANBCEA-UHFFFAOYSA-N
XLogP5.91
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate with MolForge

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Related Compounds

[2-(dimethylamino)-2-oxoethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate
CID 18078321
[2-(2-methylpropylamino)-2-oxoethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate
CID 2531108
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate
CID 2650749
[2-oxo-2-(prop-2-enylamino)ethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate
CID 2531107
[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate
CID 8809094
[(3R)-3-cyano-4-imino-2-oxopentyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate
CID 7983461
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate
CID 4681469
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate
CID 8809104
2-hydroxy-3,5-di(propan-2-yl)benzoic acid;zinc
CID 70405598
chromium;bis(2-hydroxy-3,5-di(propan-2-yl)benzoic acid);hydrate
CID 11979740
[(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate
CID 99644909
(4-methoxycarbonylphenyl) 2-hydroxy-3,5-di(propan-2-yl)benzoate
CID 12825841

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate?
The IUPAC name of [2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate (CID 8828538) is [2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate.
What is the SMILES notation for [2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate?
The canonical SMILES for [2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate is Cc1cc(C)c(C)c(C(=O)COC(=O)c2cc(C(C)C)cc(C(C)C)c2O)c1C.
What is the InChIKey of [2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate?
The InChIKey is PFZFSTGGANBCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O4/c1-13(2)19-10-20(14(3)4)24(27)21(11-19)25(28)29-12-22(26)23-17(7)15(5)9-16(6)18(23)8/h9-11,13-14,27H,12H2,1-8H3.
What are the key properties of [2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate?
[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate has a molecular weight of 396.53 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate is sourced from PubChem (CID 8828538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).