3-hydroxy-2-phenoxy-2-phenylbutanedioic acid

C16H14O6 — CID 70563438

IUPAC3-hydroxy-2-phenoxy-2-phenylbutanedioic acid
SMILESO=C(O)C(O)C(Oc1ccccc1)(C(=O)O)c1ccccc1
InChIInChI=1S/C16H14O6/c17-13(14(18)19)16(15(20)21,11-7-3-1-4-8-11)22-12-9-5-2-6-10-12/h1-10,13,17H,(H,18,19)(H,20,21)
InChIKeyQPNWGAQCOTZKHU-UHFFFAOYSA-N
MW302.28 g/mol
LogP1.49
Rot. Bonds6

About 3-hydroxy-2-phenoxy-2-phenylbutanedioic acid

3-hydroxy-2-phenoxy-2-phenylbutanedioic acid (PubChem CID 70563438) has the molecular formula C16H14O6 and a molecular weight of 302.28 g/mol. Its IUPAC name is 3-hydroxy-2-phenoxy-2-phenylbutanedioic acid.

Molecular Properties

Compound Name3-hydroxy-2-phenoxy-2-phenylbutanedioic acid
PubChem CID70563438
Molecular FormulaC16H14O6
Molecular Weight302.28 g/mol
Exact Mass302.08
IUPAC Name3-hydroxy-2-phenoxy-2-phenylbutanedioic acid
SMILESO=C(O)C(O)C(Oc1ccccc1)(C(=O)O)c1ccccc1
InChIInChI=1S/C16H14O6/c17-13(14(18)19)16(15(20)21,11-7-3-1-4-8-11)22-12-9-5-2-6-10-12/h1-10,13,17H,(H,18,19)(H,20,21)
InChIKeyQPNWGAQCOTZKHU-UHFFFAOYSA-N
XLogP1.49
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dihydroxy-2-phenoxybutanoic acid
CID 154366652
2,2-dibromo-2-phenoxyacetic acid
CID 154192322
methyl 2-hydroxy-3-phenoxy-3-phenylbutanoate
CID 15766824
2-phenoxy-2-phenylbutanoic acid
CID 20567350
2-cyano-2-phenoxy-2-phenylacetic acid
CID 66769789
2-methyl-3-phenoxy-2-phenylpropanoic acid
CID 174875676
2-ethoxy-3-methyl-2-phenylbutanoic acid
CID 15450552
2-phenoxy-2-phenylbutanoic acid;dihydrate
CID 20567349
1,2,2-trichloro-2-phenoxyethanol
CID 70373025
(1,2-diphenoxy-1,2,2-triphenylethyl)benzene
CID 10164874
2-(1-carboxyethylamino)-2-phenoxypropanoic acid
CID 69471950
2,2-dibromo-2-phenylacetyl chloride
CID 56990356

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-phenoxy-2-phenylbutanedioic acid?
The IUPAC name of 3-hydroxy-2-phenoxy-2-phenylbutanedioic acid (CID 70563438) is 3-hydroxy-2-phenoxy-2-phenylbutanedioic acid.
What is the SMILES notation for 3-hydroxy-2-phenoxy-2-phenylbutanedioic acid?
The canonical SMILES for 3-hydroxy-2-phenoxy-2-phenylbutanedioic acid is O=C(O)C(O)C(Oc1ccccc1)(C(=O)O)c1ccccc1.
What is the InChIKey of 3-hydroxy-2-phenoxy-2-phenylbutanedioic acid?
The InChIKey is QPNWGAQCOTZKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O6/c17-13(14(18)19)16(15(20)21,11-7-3-1-4-8-11)22-12-9-5-2-6-10-12/h1-10,13,17H,(H,18,19)(H,20,21).
What are the key properties of 3-hydroxy-2-phenoxy-2-phenylbutanedioic acid?
3-hydroxy-2-phenoxy-2-phenylbutanedioic acid has a molecular weight of 302.28 g/mol, XLogP of 1.49, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-phenoxy-2-phenylbutanedioic acid is sourced from PubChem (CID 70563438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).