2,2-diphenoxybutanoic acid

C16H16O4 — CID 159827255

IUPAC2,2-diphenoxybutanoic acid
SMILESCCC(Oc1ccccc1)(Oc1ccccc1)C(=O)O
InChIInChI=1S/C16H16O4/c1-2-16(15(17)18,19-13-9-5-3-6-10-13)20-14-11-7-4-8-12-14/h3-12H,2H2,1H3,(H,17,18)
InChIKeyBWJRQXXYNDXEIM-UHFFFAOYSA-N
MW272.30 g/mol
LogP3.34
Rot. Bonds6

About 2,2-diphenoxybutanoic acid

2,2-diphenoxybutanoic acid (PubChem CID 159827255) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is 2,2-diphenoxybutanoic acid.

Molecular Properties

Compound Name2,2-diphenoxybutanoic acid
PubChem CID159827255
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name2,2-diphenoxybutanoic acid
SMILESCCC(Oc1ccccc1)(Oc1ccccc1)C(=O)O
InChIInChI=1S/C16H16O4/c1-2-16(15(17)18,19-13-9-5-3-6-10-13)20-14-11-7-4-8-12-14/h3-12H,2H2,1H3,(H,17,18)
InChIKeyBWJRQXXYNDXEIM-UHFFFAOYSA-N
XLogP3.34
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

sodium 2-methoxy-2-phenoxybutanoate
CID 172831706
2-phenoxy-2-phenylbutanoic acid
CID 20567350
2-phenoxy-2-propoxyhexadecanoic acid
CID 175401556
2-phenoxy-2-phenylbutanoic acid;dihydrate
CID 20567349
dipropyl 2,3-diethyl-2,3-diphenoxybutanedioate
CID 139989411
2,2-dibromo-2-phenoxyacetic acid
CID 154192322
2-fluoro-2-phenoxypentanoic acid
CID 70113612
2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-2-phenoxyhexanoic acid
CID 122611414
2-(2-ethoxyethoxy)-2-phenoxyundecanoic acid
CID 122610864
2-pentyl-2-phenoxyheptanoic acid
CID 150989456
2-[3-[4-(dimethylamino)-3-pyridinyl]propoxy]-2-phenoxybutanoic acid
CID 67667308
(4R,5S)-4-ethyl-4,5-dihydroxy-5-phenoxyhexan-3-one
CID 124638845

Frequently Asked Questions

What is the IUPAC name of 2,2-diphenoxybutanoic acid?
The IUPAC name of 2,2-diphenoxybutanoic acid (CID 159827255) is 2,2-diphenoxybutanoic acid.
What is the SMILES notation for 2,2-diphenoxybutanoic acid?
The canonical SMILES for 2,2-diphenoxybutanoic acid is CCC(Oc1ccccc1)(Oc1ccccc1)C(=O)O.
What is the InChIKey of 2,2-diphenoxybutanoic acid?
The InChIKey is BWJRQXXYNDXEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4/c1-2-16(15(17)18,19-13-9-5-3-6-10-13)20-14-11-7-4-8-12-14/h3-12H,2H2,1H3,(H,17,18).
What are the key properties of 2,2-diphenoxybutanoic acid?
2,2-diphenoxybutanoic acid has a molecular weight of 272.30 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diphenoxybutanoic acid is sourced from PubChem (CID 159827255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).