2-[3-(4-methylbenzoyl)phenoxy]propanoic acid

C17H16O4 — CID 3057760

IUPAC2-[3-(4-methylbenzoyl)phenoxy]propanoic acid
SMILESCc1ccc(C(=O)c2cccc(OC(C)C(=O)O)c2)cc1
InChIInChI=1S/C17H16O4/c1-11-6-8-13(9-7-11)16(18)14-4-3-5-15(10-14)21-12(2)17(19)20/h3-10,12H,1-2H3,(H,19,20)
InChIKeyCTNGJZCFVBJWEY-UHFFFAOYSA-N
MW284.31 g/mol
LogP3.08
Rot. Bonds5

About 2-[3-(4-methylbenzoyl)phenoxy]propanoic acid

2-[3-(4-methylbenzoyl)phenoxy]propanoic acid (PubChem CID 3057760) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is 2-[3-(4-methylbenzoyl)phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[3-(4-methylbenzoyl)phenoxy]propanoic acid
PubChem CID3057760
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Name2-[3-(4-methylbenzoyl)phenoxy]propanoic acid
SMILESCc1ccc(C(=O)c2cccc(OC(C)C(=O)O)c2)cc1
InChIInChI=1S/C17H16O4/c1-11-6-8-13(9-7-11)16(18)14-4-3-5-15(10-14)21-12(2)17(19)20/h3-10,12H,1-2H3,(H,19,20)
InChIKeyCTNGJZCFVBJWEY-UHFFFAOYSA-N
XLogP3.08
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(4-methylphenyl)phenoxy]propanoic acid
CID 16769111
diphenylmethanone;(4-methylphenyl)-phenylmethanone
CID 69336781
(3,4-dimethylphenyl)-(3-propan-2-yloxyphenyl)methanone
CID 63491128
(2S)-2-[4-(4-methylphenoxy)phenoxy]propanoic acid
CID 92960697
(2R)-N-(4-benzoylphenyl)-2-(4-methylphenoxy)propanamide
CID 1019881
2-(3-aminophenoxy)-1-(4-methylphenyl)propan-1-one
CID 46307478
2-phenoxypropanoic acid;hydrofluoride
CID 161153787
(3-ethoxyphenyl)-(4-propan-2-yloxyphenyl)methanone
CID 62797135
[4-[3-[4-(4-methylbenzoyl)phenoxy]phenoxy]phenyl]-(4-methylphenyl)methanone
CID 90192164
[4-(4-methylphenoxy)phenyl]-(4-phenoxyphenyl)methanone
CID 139804572
2-(3-bromophenoxy)-1-(4-methylphenyl)propan-1-one
CID 60625693
sodium;hydride;2-phenoxypropanoic acid
CID 174562261

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylbenzoyl)phenoxy]propanoic acid?
The IUPAC name of 2-[3-(4-methylbenzoyl)phenoxy]propanoic acid (CID 3057760) is 2-[3-(4-methylbenzoyl)phenoxy]propanoic acid.
What is the SMILES notation for 2-[3-(4-methylbenzoyl)phenoxy]propanoic acid?
The canonical SMILES for 2-[3-(4-methylbenzoyl)phenoxy]propanoic acid is Cc1ccc(C(=O)c2cccc(OC(C)C(=O)O)c2)cc1.
What is the InChIKey of 2-[3-(4-methylbenzoyl)phenoxy]propanoic acid?
The InChIKey is CTNGJZCFVBJWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4/c1-11-6-8-13(9-7-11)16(18)14-4-3-5-15(10-14)21-12(2)17(19)20/h3-10,12H,1-2H3,(H,19,20).
What are the key properties of 2-[3-(4-methylbenzoyl)phenoxy]propanoic acid?
2-[3-(4-methylbenzoyl)phenoxy]propanoic acid has a molecular weight of 284.31 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylbenzoyl)phenoxy]propanoic acid is sourced from PubChem (CID 3057760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).