[3-(2-hydroxy-3,4-dimethylphenyl)-3-phenylpropyl] acetate

C19H22O3 — CID 85223537

IUPAC[3-(2-hydroxy-3,4-dimethylphenyl)-3-phenylpropyl] acetate
SMILESCC(=O)OCCC(c1ccccc1)c1ccc(C)c(C)c1O
InChIInChI=1S/C19H22O3/c1-13-9-10-18(19(21)14(13)2)17(11-12-22-15(3)20)16-7-5-4-6-8-16/h4-10,17,21H,11-12H2,1-3H3
InChIKeyAKQGNIZCWKPELC-UHFFFAOYSA-N
MW298.38 g/mol
LogP4.09
Rot. Bonds5

About [3-(2-hydroxy-3,4-dimethylphenyl)-3-phenylpropyl] acetate

[3-(2-hydroxy-3,4-dimethylphenyl)-3-phenylpropyl] acetate (PubChem CID 85223537) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is [3-(2-hydroxy-3,4-dimethylphenyl)-3-phenylpropyl] acetate.

Molecular Properties

Compound Name[3-(2-hydroxy-3,4-dimethylphenyl)-3-phenylpropyl] acetate
PubChem CID85223537
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Name[3-(2-hydroxy-3,4-dimethylphenyl)-3-phenylpropyl] acetate
SMILESCC(=O)OCCC(c1ccccc1)c1ccc(C)c(C)c1O
InChIInChI=1S/C19H22O3/c1-13-9-10-18(19(21)14(13)2)17(11-12-22-15(3)20)16-7-5-4-6-8-16/h4-10,17,21H,11-12H2,1-3H3
InChIKeyAKQGNIZCWKPELC-UHFFFAOYSA-N
XLogP4.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R)-3-(4-methoxyphenyl)-3-phenylpropyl] acetate
CID 101478548
[(3R)-3-phenylbutyl] acetate
CID 12598598
[(3S)-4-acetyloxy-3-phenylbutyl] acetate
CID 100998511
(3,4-dihydroxy-4-phenylbutyl) acetate
CID 123233142
3-(2-hydroxy-3,4-dimethylphenyl)-3-phenyl-1-pyrrolidin-1-ylpropan-1-one
CID 650871
(3S)-3-(2-hydroxy-3,4-dimethylphenyl)-3-phenyl-1-pyrrolidin-1-ylpropan-1-one
CID 937099
2-(2-hydroxy-3,4-dimethylphenyl)propanoic acid
CID 83878748
(3R)-3-(2-hydroxy-3,4-dimethylphenyl)-3-phenyl-1-piperidin-1-ylpropan-1-one
CID 934587
[(3R)-3-[(2-hydroxyphenyl)methylideneamino]-3-phenylpropyl] acetate
CID 138965852
2-[methyl(2-phenylpropyl)amino]ethyl acetate
CID 24838009
(3-benzylsulfanyl-4-hydroxybutyl) acetate
CID 134988307
sodium (2R,3R)-4-(3,3-diphenylpropoxy)-2,3-dihydroxy-4-oxobutanoate
CID 164603858

Frequently Asked Questions

What is the IUPAC name of [3-(2-hydroxy-3,4-dimethylphenyl)-3-phenylpropyl] acetate?
The IUPAC name of [3-(2-hydroxy-3,4-dimethylphenyl)-3-phenylpropyl] acetate (CID 85223537) is [3-(2-hydroxy-3,4-dimethylphenyl)-3-phenylpropyl] acetate.
What is the SMILES notation for [3-(2-hydroxy-3,4-dimethylphenyl)-3-phenylpropyl] acetate?
The canonical SMILES for [3-(2-hydroxy-3,4-dimethylphenyl)-3-phenylpropyl] acetate is CC(=O)OCCC(c1ccccc1)c1ccc(C)c(C)c1O.
What is the InChIKey of [3-(2-hydroxy-3,4-dimethylphenyl)-3-phenylpropyl] acetate?
The InChIKey is AKQGNIZCWKPELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3/c1-13-9-10-18(19(21)14(13)2)17(11-12-22-15(3)20)16-7-5-4-6-8-16/h4-10,17,21H,11-12H2,1-3H3.
What are the key properties of [3-(2-hydroxy-3,4-dimethylphenyl)-3-phenylpropyl] acetate?
[3-(2-hydroxy-3,4-dimethylphenyl)-3-phenylpropyl] acetate has a molecular weight of 298.38 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-hydroxy-3,4-dimethylphenyl)-3-phenylpropyl] acetate is sourced from PubChem (CID 85223537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).