2-phenoxy-2-phenylbutanoic acid;dihydrate

C16H20O5 — CID 20567349

IUPAC2-phenoxy-2-phenylbutanoic acid;dihydrate
SMILESCCC(Oc1ccccc1)(C(=O)O)c1ccccc1.O.O
InChIInChI=1S/C16H16O3.2H2O/c1-2-16(15(17)18,13-9-5-3-6-10-13)19-14-11-7-4-8-12-14;;/h3-12H,2H2,1H3,(H,17,18);2*1H2
InChIKeyLSOVREKVOYXJKM-UHFFFAOYSA-N
MW292.33 g/mol
LogP1.81
Rot. Bonds5

About 2-phenoxy-2-phenylbutanoic acid;dihydrate

2-phenoxy-2-phenylbutanoic acid;dihydrate (PubChem CID 20567349) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is 2-phenoxy-2-phenylbutanoic acid;dihydrate.

Molecular Properties

Compound Name2-phenoxy-2-phenylbutanoic acid;dihydrate
PubChem CID20567349
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Name2-phenoxy-2-phenylbutanoic acid;dihydrate
SMILESCCC(Oc1ccccc1)(C(=O)O)c1ccccc1.O.O
InChIInChI=1S/C16H16O3.2H2O/c1-2-16(15(17)18,13-9-5-3-6-10-13)19-14-11-7-4-8-12-14;;/h3-12H,2H2,1H3,(H,17,18);2*1H2
InChIKeyLSOVREKVOYXJKM-UHFFFAOYSA-N
XLogP1.81
TPSA109.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-phenoxy-2-phenylbutanoic acid
CID 20567350
2,2-diphenoxybutanoic acid
CID 159827255
2-phenyl-2-[3-(trifluoromethyl)phenoxy]heptanoic acid
CID 23047937
ethyl 2-ethoxy-2-phenylbutanoate
CID 141059319
ethyl 2-phenoxy-2,2-diphenylacetate
CID 134961459
2-cyano-2-phenoxy-2-phenylacetic acid
CID 66769789
2,2-dibromo-2-phenoxyacetic acid
CID 154192322
2-(4-iodophenyl)-2-(2-pyrrol-1-ylphenoxy)butanoic acid
CID 11561408
2-cyano-3,3-diethyl-2-phenylbutanedioic acid
CID 54145473
2-fluoro-2-phenoxypentanoic acid
CID 70113612
2-(4-bromophenyl)-2-methoxybutanoic acid
CID 83845054
azane;2-[[4-(4-chlorophenyl)phenyl]methoxy]-2-phenylbutanoic acid
CID 173433040

Frequently Asked Questions

What is the IUPAC name of 2-phenoxy-2-phenylbutanoic acid;dihydrate?
The IUPAC name of 2-phenoxy-2-phenylbutanoic acid;dihydrate (CID 20567349) is 2-phenoxy-2-phenylbutanoic acid;dihydrate.
What is the SMILES notation for 2-phenoxy-2-phenylbutanoic acid;dihydrate?
The canonical SMILES for 2-phenoxy-2-phenylbutanoic acid;dihydrate is CCC(Oc1ccccc1)(C(=O)O)c1ccccc1.O.O.
What is the InChIKey of 2-phenoxy-2-phenylbutanoic acid;dihydrate?
The InChIKey is LSOVREKVOYXJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3.2H2O/c1-2-16(15(17)18,13-9-5-3-6-10-13)19-14-11-7-4-8-12-14;;/h3-12H,2H2,1H3,(H,17,18);2*1H2.
What are the key properties of 2-phenoxy-2-phenylbutanoic acid;dihydrate?
2-phenoxy-2-phenylbutanoic acid;dihydrate has a molecular weight of 292.33 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxy-2-phenylbutanoic acid;dihydrate is sourced from PubChem (CID 20567349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).