3-oxo-4-(4-phenylmethoxyphenyl)butanoic acid

C17H16O4 — CID 143233810

IUPAC3-oxo-4-(4-phenylmethoxyphenyl)butanoic acid
SMILESO=C(O)CC(=O)Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C17H16O4/c18-15(11-17(19)20)10-13-6-8-16(9-7-13)21-12-14-4-2-1-3-5-14/h1-9H,10-12H2,(H,19,20)
InChIKeyGHECNUVNPMMYQI-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.85
Rot. Bonds7

About 3-oxo-4-(4-phenylmethoxyphenyl)butanoic acid

3-oxo-4-(4-phenylmethoxyphenyl)butanoic acid (PubChem CID 143233810) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is 3-oxo-4-(4-phenylmethoxyphenyl)butanoic acid.

Molecular Properties

Compound Name3-oxo-4-(4-phenylmethoxyphenyl)butanoic acid
PubChem CID143233810
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Name3-oxo-4-(4-phenylmethoxyphenyl)butanoic acid
SMILESO=C(O)CC(=O)Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C17H16O4/c18-15(11-17(19)20)10-13-6-8-16(9-7-13)21-12-14-4-2-1-3-5-14/h1-9H,10-12H2,(H,19,20)
InChIKeyGHECNUVNPMMYQI-UHFFFAOYSA-N
XLogP2.85
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(phenoxymethyl)phenyl]acetic acid
CID 12832053
methyl 2-(4-phenylmethoxyphenyl)acetate
CID 2756645
2-oxo-3-(4-phenylmethoxyphenyl)propanoic acid
CID 563772
bis[(4-phenylmethoxyphenyl)methyl] propanedioate
CID 57028067
2-[4-(phenylmethoxymethoxy)phenyl]acetic acid
CID 102939339
N,N-dimethyl-2-(4-phenylmethoxyphenyl)acetamide;ethane
CID 143396477
4-(4-hydroxyphenyl)-3-oxobutanoic acid
CID 91396936
1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-3-(4-phenylmethoxyphenyl)propan-2-one
CID 68982420
4-phenylmethoxybenzoic acid
CID 68896574
3-[methyl-[(4-phenylmethoxyphenyl)methyl]amino]propanoic acid
CID 119134997
propan-2-yl 2-(4-phenylmethoxyphenyl)acetate
CID 82550165
(4R)-4-[(2-phenylacetyl)amino]-5-(4-phenylmethoxyphenyl)pentanoic acid
CID 159786241

Frequently Asked Questions

What is the IUPAC name of 3-oxo-4-(4-phenylmethoxyphenyl)butanoic acid?
The IUPAC name of 3-oxo-4-(4-phenylmethoxyphenyl)butanoic acid (CID 143233810) is 3-oxo-4-(4-phenylmethoxyphenyl)butanoic acid.
What is the SMILES notation for 3-oxo-4-(4-phenylmethoxyphenyl)butanoic acid?
The canonical SMILES for 3-oxo-4-(4-phenylmethoxyphenyl)butanoic acid is O=C(O)CC(=O)Cc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 3-oxo-4-(4-phenylmethoxyphenyl)butanoic acid?
The InChIKey is GHECNUVNPMMYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4/c18-15(11-17(19)20)10-13-6-8-16(9-7-13)21-12-14-4-2-1-3-5-14/h1-9H,10-12H2,(H,19,20).
What are the key properties of 3-oxo-4-(4-phenylmethoxyphenyl)butanoic acid?
3-oxo-4-(4-phenylmethoxyphenyl)butanoic acid has a molecular weight of 284.31 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-4-(4-phenylmethoxyphenyl)butanoic acid is sourced from PubChem (CID 143233810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).