4-oxo-4-phenoxy-2-phenylbutanoic acid

C16H14O4 — CID 70447338

IUPAC4-oxo-4-phenoxy-2-phenylbutanoic acid
SMILESO=C(CC(C(=O)O)c1ccccc1)Oc1ccccc1
InChIInChI=1S/C16H14O4/c17-15(20-13-9-5-2-6-10-13)11-14(16(18)19)12-7-3-1-4-8-12/h1-10,14H,11H2,(H,18,19)
InChIKeySUIYBEUJVVSXOW-UHFFFAOYSA-N
MW270.28 g/mol
LogP2.85
Rot. Bonds5

About 4-oxo-4-phenoxy-2-phenylbutanoic acid

4-oxo-4-phenoxy-2-phenylbutanoic acid (PubChem CID 70447338) has the molecular formula C16H14O4 and a molecular weight of 270.28 g/mol. Its IUPAC name is 4-oxo-4-phenoxy-2-phenylbutanoic acid.

Molecular Properties

Compound Name4-oxo-4-phenoxy-2-phenylbutanoic acid
PubChem CID70447338
Molecular FormulaC16H14O4
Molecular Weight270.28 g/mol
Exact Mass270.09
IUPAC Name4-oxo-4-phenoxy-2-phenylbutanoic acid
SMILESO=C(CC(C(=O)O)c1ccccc1)Oc1ccccc1
InChIInChI=1S/C16H14O4/c17-15(20-13-9-5-2-6-10-13)11-14(16(18)19)12-7-3-1-4-8-12/h1-10,14H,11H2,(H,18,19)
InChIKeySUIYBEUJVVSXOW-UHFFFAOYSA-N
XLogP2.85
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-phenylbutanedioic acid
CID 161009404
diphenyl 2-methylbutanedioate
CID 19419895
phenyl 4,4,4-trichloro-3-hydroxybutanoate
CID 4027551
europium;tris(2-phenylbutanedioic acid)
CID 156846982
phenyl 3-hydroxybutanoate
CID 15128113
(2S)-4-oxo-2,4-diphenylbutanoic acid
CID 6950859
4-oxo-2-phenylhexanoic acid
CID 13284198
phenyl 3-nitropent-4-enoate
CID 121272529
(2R)-4-methoxy-2-(3-methylphenyl)-4-oxobutanoic acid
CID 159328207
phenyl (3S)-3-hydroxyhexanoate
CID 15933496
formaldehyde;bis(phenyl 2-phenylbutanoate)
CID 174580951
phenyl propanoate
CID 161258381

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-phenoxy-2-phenylbutanoic acid?
The IUPAC name of 4-oxo-4-phenoxy-2-phenylbutanoic acid (CID 70447338) is 4-oxo-4-phenoxy-2-phenylbutanoic acid.
What is the SMILES notation for 4-oxo-4-phenoxy-2-phenylbutanoic acid?
The canonical SMILES for 4-oxo-4-phenoxy-2-phenylbutanoic acid is O=C(CC(C(=O)O)c1ccccc1)Oc1ccccc1.
What is the InChIKey of 4-oxo-4-phenoxy-2-phenylbutanoic acid?
The InChIKey is SUIYBEUJVVSXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O4/c17-15(20-13-9-5-2-6-10-13)11-14(16(18)19)12-7-3-1-4-8-12/h1-10,14H,11H2,(H,18,19).
What are the key properties of 4-oxo-4-phenoxy-2-phenylbutanoic acid?
4-oxo-4-phenoxy-2-phenylbutanoic acid has a molecular weight of 270.28 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-phenoxy-2-phenylbutanoic acid is sourced from PubChem (CID 70447338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).