3-butan-2-yloxy-2-methyl-3-oxo-2-(3-phenoxyphenyl)propanoic acid

C20H22O5 — CID 70528205

IUPAC3-butan-2-yloxy-2-methyl-3-oxo-2-(3-phenoxyphenyl)propanoic acid
SMILESCCC(C)OC(=O)C(C)(C(=O)O)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C20H22O5/c1-4-14(2)24-19(23)20(3,18(21)22)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-14H,4H2,1-3H3,(H,21,22)
InChIKeyJVRFVSQTNXHLKP-UHFFFAOYSA-N
MW342.39 g/mol
LogP4.16
Rot. Bonds7

About 3-butan-2-yloxy-2-methyl-3-oxo-2-(3-phenoxyphenyl)propanoic acid

3-butan-2-yloxy-2-methyl-3-oxo-2-(3-phenoxyphenyl)propanoic acid (PubChem CID 70528205) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is 3-butan-2-yloxy-2-methyl-3-oxo-2-(3-phenoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-butan-2-yloxy-2-methyl-3-oxo-2-(3-phenoxyphenyl)propanoic acid
PubChem CID70528205
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Name3-butan-2-yloxy-2-methyl-3-oxo-2-(3-phenoxyphenyl)propanoic acid
SMILESCCC(C)OC(=O)C(C)(C(=O)O)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C20H22O5/c1-4-14(2)24-19(23)20(3,18(21)22)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-14H,4H2,1-3H3,(H,21,22)
InChIKeyJVRFVSQTNXHLKP-UHFFFAOYSA-N
XLogP4.16
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-methoxy-2-(3-methoxyphenyl)-2-methyl-3-oxopropanoic acid
CID 11085823
2-methylsulfanyl-2-(3-phenoxyphenyl)propanoic acid
CID 12917672
dibutan-2-yl 2,3-diethyl-2,3-diphenoxybutanedioate
CID 139989393
2-(3-methoxyphenyl)-2-methylpropanedioic acid
CID 83536911
2,2-dibenzyl-3-butan-2-yloxy-3-oxopropanoic acid
CID 70386018
methyl 2,2-difluoro-2-(3-phenoxyphenyl)acetate
CID 149187727
butan-2-yl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 13395967
2-(3-phenoxyphenyl)butanoic acid
CID 69314878
2-(3-phenoxybenzoyl)-2-phenylbutanoic acid
CID 57232361
1,3-dihydroxypropan-2-yl 2-(3-phenoxyphenyl)propanoate
CID 129318698
(4-butan-2-yloxy-3-methyl-3-phenylbutan-2-yl) hydrogen carbonate
CID 150413034
2-methyl-N-(3-phenoxyphenyl)butanamide
CID 53364670

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yloxy-2-methyl-3-oxo-2-(3-phenoxyphenyl)propanoic acid?
The IUPAC name of 3-butan-2-yloxy-2-methyl-3-oxo-2-(3-phenoxyphenyl)propanoic acid (CID 70528205) is 3-butan-2-yloxy-2-methyl-3-oxo-2-(3-phenoxyphenyl)propanoic acid.
What is the SMILES notation for 3-butan-2-yloxy-2-methyl-3-oxo-2-(3-phenoxyphenyl)propanoic acid?
The canonical SMILES for 3-butan-2-yloxy-2-methyl-3-oxo-2-(3-phenoxyphenyl)propanoic acid is CCC(C)OC(=O)C(C)(C(=O)O)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of 3-butan-2-yloxy-2-methyl-3-oxo-2-(3-phenoxyphenyl)propanoic acid?
The InChIKey is JVRFVSQTNXHLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O5/c1-4-14(2)24-19(23)20(3,18(21)22)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-14H,4H2,1-3H3,(H,21,22).
What are the key properties of 3-butan-2-yloxy-2-methyl-3-oxo-2-(3-phenoxyphenyl)propanoic acid?
3-butan-2-yloxy-2-methyl-3-oxo-2-(3-phenoxyphenyl)propanoic acid has a molecular weight of 342.39 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yloxy-2-methyl-3-oxo-2-(3-phenoxyphenyl)propanoic acid is sourced from PubChem (CID 70528205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).