2-(3-acetyl-2-methyl-6-phenylmethoxyphenyl)acetic acid

C18H18O4 — CID 91864276

IUPAC2-(3-acetyl-2-methyl-6-phenylmethoxyphenyl)acetic acid
SMILESCC(=O)c1ccc(OCc2ccccc2)c(CC(=O)O)c1C
InChIInChI=1S/C18H18O4/c1-12-15(13(2)19)8-9-17(16(12)10-18(20)21)22-11-14-6-4-3-5-7-14/h3-9H,10-11H2,1-2H3,(H,20,21)
InChIKeyDGBUXXYCEUYCCP-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.40
Rot. Bonds6

About 2-(3-acetyl-2-methyl-6-phenylmethoxyphenyl)acetic acid

2-(3-acetyl-2-methyl-6-phenylmethoxyphenyl)acetic acid (PubChem CID 91864276) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-(3-acetyl-2-methyl-6-phenylmethoxyphenyl)acetic acid.

Molecular Properties

Compound Name2-(3-acetyl-2-methyl-6-phenylmethoxyphenyl)acetic acid
PubChem CID91864276
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name2-(3-acetyl-2-methyl-6-phenylmethoxyphenyl)acetic acid
SMILESCC(=O)c1ccc(OCc2ccccc2)c(CC(=O)O)c1C
InChIInChI=1S/C18H18O4/c1-12-15(13(2)19)8-9-17(16(12)10-18(20)21)22-11-14-6-4-3-5-7-14/h3-9H,10-11H2,1-2H3,(H,20,21)
InChIKeyDGBUXXYCEUYCCP-UHFFFAOYSA-N
XLogP3.40
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(6-acetyl-2-methyl-3-phenylmethoxyphenyl)acetic acid
CID 91863973
2-(2-methyl-6-phenylmethoxyphenyl)acetic acid
CID 14519888
ethyl 6-acetyl-2-methyl-3-phenylmethoxybenzoate
CID 91864126
2-(3-fluoro-2-methyl-4-phenylmethoxyphenyl)acetic acid
CID 166161146
6-acetyl-2-fluoro-3-phenylmethoxybenzoic acid
CID 91863726
1-(2-bromo-3-iodo-4-phenylmethoxyphenyl)ethanone
CID 91863476
1-[2-chloro-4-phenylmethoxy-3-(trifluoromethyl)phenyl]ethanone
CID 91863406
1-(4-ethyl-2-phenylmethoxyphenyl)ethanone
CID 122531292
1-[2-phenylmethoxy-4-(phenylmethoxymethyl)phenyl]ethanone
CID 147786681
methyl 3-hydroxy-2-methyl-4-phenylmethoxybenzoate
CID 141491385
ethyl 3-acetyl-2-bromo-6-phenylmethoxybenzoate
CID 91863483
ethyl 6-acetyl-2-fluoro-3-phenylmethoxybenzoate
CID 91864113

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyl-2-methyl-6-phenylmethoxyphenyl)acetic acid?
The IUPAC name of 2-(3-acetyl-2-methyl-6-phenylmethoxyphenyl)acetic acid (CID 91864276) is 2-(3-acetyl-2-methyl-6-phenylmethoxyphenyl)acetic acid.
What is the SMILES notation for 2-(3-acetyl-2-methyl-6-phenylmethoxyphenyl)acetic acid?
The canonical SMILES for 2-(3-acetyl-2-methyl-6-phenylmethoxyphenyl)acetic acid is CC(=O)c1ccc(OCc2ccccc2)c(CC(=O)O)c1C.
What is the InChIKey of 2-(3-acetyl-2-methyl-6-phenylmethoxyphenyl)acetic acid?
The InChIKey is DGBUXXYCEUYCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c1-12-15(13(2)19)8-9-17(16(12)10-18(20)21)22-11-14-6-4-3-5-7-14/h3-9H,10-11H2,1-2H3,(H,20,21).
What are the key properties of 2-(3-acetyl-2-methyl-6-phenylmethoxyphenyl)acetic acid?
2-(3-acetyl-2-methyl-6-phenylmethoxyphenyl)acetic acid has a molecular weight of 298.34 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetyl-2-methyl-6-phenylmethoxyphenyl)acetic acid is sourced from PubChem (CID 91864276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).