2-[2-phenoxyethoxy(phenyl)methyl]butanoic acid

C19H22O4 — CID 91113371

IUPAC2-[2-phenoxyethoxy(phenyl)methyl]butanoic acid
SMILESCCC(C(=O)O)C(OCCOc1ccccc1)c1ccccc1
InChIInChI=1S/C19H22O4/c1-2-17(19(20)21)18(15-9-5-3-6-10-15)23-14-13-22-16-11-7-4-8-12-16/h3-12,17-18H,2,13-14H2,1H3,(H,20,21)
InChIKeyXDFITVJGRXKWJX-UHFFFAOYSA-N
MW314.38 g/mol
LogP3.93
Rot. Bonds9

About 2-[2-phenoxyethoxy(phenyl)methyl]butanoic acid

2-[2-phenoxyethoxy(phenyl)methyl]butanoic acid (PubChem CID 91113371) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is 2-[2-phenoxyethoxy(phenyl)methyl]butanoic acid.

Molecular Properties

Compound Name2-[2-phenoxyethoxy(phenyl)methyl]butanoic acid
PubChem CID91113371
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Name2-[2-phenoxyethoxy(phenyl)methyl]butanoic acid
SMILESCCC(C(=O)O)C(OCCOc1ccccc1)c1ccccc1
InChIInChI=1S/C19H22O4/c1-2-17(19(20)21)18(15-9-5-3-6-10-15)23-14-13-22-16-11-7-4-8-12-16/h3-12,17-18H,2,13-14H2,1H3,(H,20,21)
InChIKeyXDFITVJGRXKWJX-UHFFFAOYSA-N
XLogP3.93
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-phenyl-2-propan-2-yloxy-3-[2-(4-propan-2-ylphenoxy)ethoxy]propanoic acid
CID 91316074
2-ethyl-5-phenoxypentanoic acid
CID 62936111
2-(2-phenoxyethoxy)pentadecanoic acid
CID 122612494
2-(2-phenoxyethoxy)tetradecanoic acid
CID 122611876
(1S)-1-[4-(2-phenoxyethoxy)phenyl]propan-1-ol
CID 78932191
(1S)-1-[4-(2-phenoxyethoxy)phenyl]ethanol
CID 78930795
1-[4-(2-phenoxyethoxy)phenyl]ethanol
CID 54794924
2-butan-2-yloxyethoxybenzene;2-(2-methoxyethoxy)butane
CID 91062489
(1R)-1-[3-(2-phenoxyethoxy)phenyl]ethanol
CID 63365536
2-(2-phenoxyethyl)hexanoic acid
CID 154500059
1-phenoxyhexan-3-one
CID 60797707
2-ethyl-4-hydroxy-3-phenylbutanoic acid
CID 57232329

Frequently Asked Questions

What is the IUPAC name of 2-[2-phenoxyethoxy(phenyl)methyl]butanoic acid?
The IUPAC name of 2-[2-phenoxyethoxy(phenyl)methyl]butanoic acid (CID 91113371) is 2-[2-phenoxyethoxy(phenyl)methyl]butanoic acid.
What is the SMILES notation for 2-[2-phenoxyethoxy(phenyl)methyl]butanoic acid?
The canonical SMILES for 2-[2-phenoxyethoxy(phenyl)methyl]butanoic acid is CCC(C(=O)O)C(OCCOc1ccccc1)c1ccccc1.
What is the InChIKey of 2-[2-phenoxyethoxy(phenyl)methyl]butanoic acid?
The InChIKey is XDFITVJGRXKWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O4/c1-2-17(19(20)21)18(15-9-5-3-6-10-15)23-14-13-22-16-11-7-4-8-12-16/h3-12,17-18H,2,13-14H2,1H3,(H,20,21).
What are the key properties of 2-[2-phenoxyethoxy(phenyl)methyl]butanoic acid?
2-[2-phenoxyethoxy(phenyl)methyl]butanoic acid has a molecular weight of 314.38 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-phenoxyethoxy(phenyl)methyl]butanoic acid is sourced from PubChem (CID 91113371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).