3-[(4-acetyl-3-methoxyphenoxy)methyl]benzoic acid

C17H16O5 — CID 91863937

IUPAC3-[(4-acetyl-3-methoxyphenoxy)methyl]benzoic acid
SMILESCOc1cc(OCc2cccc(C(=O)O)c2)ccc1C(C)=O
InChIInChI=1S/C17H16O5/c1-11(18)15-7-6-14(9-16(15)21-2)22-10-12-4-3-5-13(8-12)17(19)20/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyMGBGLFPPBNDRQF-UHFFFAOYSA-N
MW300.31 g/mol
LogP3.17
Rot. Bonds6

About 3-[(4-acetyl-3-methoxyphenoxy)methyl]benzoic acid

3-[(4-acetyl-3-methoxyphenoxy)methyl]benzoic acid (PubChem CID 91863937) has the molecular formula C17H16O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is 3-[(4-acetyl-3-methoxyphenoxy)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(4-acetyl-3-methoxyphenoxy)methyl]benzoic acid
PubChem CID91863937
Molecular FormulaC17H16O5
Molecular Weight300.31 g/mol
Exact Mass300.10
IUPAC Name3-[(4-acetyl-3-methoxyphenoxy)methyl]benzoic acid
SMILESCOc1cc(OCc2cccc(C(=O)O)c2)ccc1C(C)=O
InChIInChI=1S/C17H16O5/c1-11(18)15-7-6-14(9-16(15)21-2)22-10-12-4-3-5-13(8-12)17(19)20/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyMGBGLFPPBNDRQF-UHFFFAOYSA-N
XLogP3.17
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]ethanone
CID 91863953
3-[(2-methoxyphenoxy)methyl]benzoic acid
CID 890775
(2-acetyl-5-phenylmethoxyphenyl) benzoate
CID 4189871
1-[4-[(4-chlorophenyl)methoxy]-2-methoxyphenyl]ethanone
CID 91863947
1-[2,4-bis[(4-methoxyphenyl)methoxy]phenyl]ethanone
CID 11280801
2-[2-[(4-acetyl-3-methoxyphenoxy)methyl]phenyl]acetic acid
CID 91863926
3-[(4-ethylphenoxy)methyl]benzoic acid
CID 891200
2-acetyl-5-[(3-hydroxyphenyl)methoxy]benzoic acid
CID 91863786
3-[(3-bromo-4-methoxyphenyl)methoxy]benzoic acid
CID 45286749
3-[(4-bromo-2,6-dimethoxyphenoxy)methyl]benzoic acid
CID 22681001
3-[(4-phenylphenoxy)methyl]benzoic acid
CID 18707489
ethyl 2-methoxy-4-phenylmethoxybenzoate
CID 162133718

Frequently Asked Questions

What is the IUPAC name of 3-[(4-acetyl-3-methoxyphenoxy)methyl]benzoic acid?
The IUPAC name of 3-[(4-acetyl-3-methoxyphenoxy)methyl]benzoic acid (CID 91863937) is 3-[(4-acetyl-3-methoxyphenoxy)methyl]benzoic acid.
What is the SMILES notation for 3-[(4-acetyl-3-methoxyphenoxy)methyl]benzoic acid?
The canonical SMILES for 3-[(4-acetyl-3-methoxyphenoxy)methyl]benzoic acid is COc1cc(OCc2cccc(C(=O)O)c2)ccc1C(C)=O.
What is the InChIKey of 3-[(4-acetyl-3-methoxyphenoxy)methyl]benzoic acid?
The InChIKey is MGBGLFPPBNDRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O5/c1-11(18)15-7-6-14(9-16(15)21-2)22-10-12-4-3-5-13(8-12)17(19)20/h3-9H,10H2,1-2H3,(H,19,20).
What are the key properties of 3-[(4-acetyl-3-methoxyphenoxy)methyl]benzoic acid?
3-[(4-acetyl-3-methoxyphenoxy)methyl]benzoic acid has a molecular weight of 300.31 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-acetyl-3-methoxyphenoxy)methyl]benzoic acid is sourced from PubChem (CID 91863937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).