2-acetyloxy-3-(4-phenylmethoxyphenyl)propanoic acid

C18H18O5 — CID 69398659

IUPAC2-acetyloxy-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESCC(=O)OC(Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C18H18O5/c1-13(19)23-17(18(20)21)11-14-7-9-16(10-8-14)22-12-15-5-3-2-4-6-15/h2-10,17H,11-12H2,1H3,(H,20,21)
InChIKeyRPQMOXWARPYEDJ-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.82
Rot. Bonds7

About 2-acetyloxy-3-(4-phenylmethoxyphenyl)propanoic acid

2-acetyloxy-3-(4-phenylmethoxyphenyl)propanoic acid (PubChem CID 69398659) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is 2-acetyloxy-3-(4-phenylmethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-acetyloxy-3-(4-phenylmethoxyphenyl)propanoic acid
PubChem CID69398659
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name2-acetyloxy-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESCC(=O)OC(Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C18H18O5/c1-13(19)23-17(18(20)21)11-14-7-9-16(10-8-14)22-12-15-5-3-2-4-6-15/h2-10,17H,11-12H2,1H3,(H,20,21)
InChIKeyRPQMOXWARPYEDJ-UHFFFAOYSA-N
XLogP2.82
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-phenylmethoxy-3-(4-phenylmethoxyphenyl)propanoic acid
CID 122390059
strontium;hydride;2-methoxy-3-(4-phenylmethoxyphenyl)propanoic acid
CID 173177558
(3S)-3-phenylmethoxy-4-(4-phenylmethoxyphenyl)butan-2-one
CID 46185770
3-(4-phenylmethoxyphenyl)-2-propoxypropanoic acid
CID 18443572
3-[(4-phenylmethoxyphenyl)methyl]pentane-2,4-dione
CID 10017465
1-(4-phenylmethoxyphenoxy)propan-2-yl acetate
CID 54480267
ethane;(3-oxo-1-phenylbutan-2-yl) acetate
CID 143592709
(3S)-3-(methylamino)-4-(4-phenylmethoxyphenyl)butan-2-one
CID 58904369
(2R)-3-(4-ethoxyphenyl)-2-phenoxypropanoic acid
CID 100544078
methyl (2S)-2-(hydroxyamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 10968626
methyl 2-hydroxy-3-(4-phenylmethoxyphenyl)propanoate
CID 10493427
3-(4-phenylmethoxyphenyl)propane-1,2-diol
CID 19868595

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-3-(4-phenylmethoxyphenyl)propanoic acid?
The IUPAC name of 2-acetyloxy-3-(4-phenylmethoxyphenyl)propanoic acid (CID 69398659) is 2-acetyloxy-3-(4-phenylmethoxyphenyl)propanoic acid.
What is the SMILES notation for 2-acetyloxy-3-(4-phenylmethoxyphenyl)propanoic acid?
The canonical SMILES for 2-acetyloxy-3-(4-phenylmethoxyphenyl)propanoic acid is CC(=O)OC(Cc1ccc(OCc2ccccc2)cc1)C(=O)O.
What is the InChIKey of 2-acetyloxy-3-(4-phenylmethoxyphenyl)propanoic acid?
The InChIKey is RPQMOXWARPYEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5/c1-13(19)23-17(18(20)21)11-14-7-9-16(10-8-14)22-12-15-5-3-2-4-6-15/h2-10,17H,11-12H2,1H3,(H,20,21).
What are the key properties of 2-acetyloxy-3-(4-phenylmethoxyphenyl)propanoic acid?
2-acetyloxy-3-(4-phenylmethoxyphenyl)propanoic acid has a molecular weight of 314.34 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-3-(4-phenylmethoxyphenyl)propanoic acid is sourced from PubChem (CID 69398659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).