3,3-dihydroxy-2-[[4-(phenoxymethyl)phenyl]methyl]propanoic acid

C17H18O5 — CID 123215162

IUPAC3,3-dihydroxy-2-[[4-(phenoxymethyl)phenyl]methyl]propanoic acid
SMILESO=C(O)C(Cc1ccc(COc2ccccc2)cc1)C(O)O
InChIInChI=1S/C17H18O5/c18-16(19)15(17(20)21)10-12-6-8-13(9-7-12)11-22-14-4-2-1-3-5-14/h1-9,15-16,18-19H,10-11H2,(H,20,21)
InChIKeyXZKFDPZTLJPLSR-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.82
Rot. Bonds7

About 3,3-dihydroxy-2-[[4-(phenoxymethyl)phenyl]methyl]propanoic acid

3,3-dihydroxy-2-[[4-(phenoxymethyl)phenyl]methyl]propanoic acid (PubChem CID 123215162) has the molecular formula C17H18O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is 3,3-dihydroxy-2-[[4-(phenoxymethyl)phenyl]methyl]propanoic acid.

Molecular Properties

Compound Name3,3-dihydroxy-2-[[4-(phenoxymethyl)phenyl]methyl]propanoic acid
PubChem CID123215162
Molecular FormulaC17H18O5
Molecular Weight302.33 g/mol
Exact Mass302.12
IUPAC Name3,3-dihydroxy-2-[[4-(phenoxymethyl)phenyl]methyl]propanoic acid
SMILESO=C(O)C(Cc1ccc(COc2ccccc2)cc1)C(O)O
InChIInChI=1S/C17H18O5/c18-16(19)15(17(20)21)10-12-6-8-13(9-7-12)11-22-14-4-2-1-3-5-14/h1-9,15-16,18-19H,10-11H2,(H,20,21)
InChIKeyXZKFDPZTLJPLSR-UHFFFAOYSA-N
XLogP1.82
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dihydroxy-2-[[4-(phenoxymethyl)phenyl]methyl]propanoic acid?
The IUPAC name of 3,3-dihydroxy-2-[[4-(phenoxymethyl)phenyl]methyl]propanoic acid (CID 123215162) is 3,3-dihydroxy-2-[[4-(phenoxymethyl)phenyl]methyl]propanoic acid.
What is the SMILES notation for 3,3-dihydroxy-2-[[4-(phenoxymethyl)phenyl]methyl]propanoic acid?
The canonical SMILES for 3,3-dihydroxy-2-[[4-(phenoxymethyl)phenyl]methyl]propanoic acid is O=C(O)C(Cc1ccc(COc2ccccc2)cc1)C(O)O.
What is the InChIKey of 3,3-dihydroxy-2-[[4-(phenoxymethyl)phenyl]methyl]propanoic acid?
The InChIKey is XZKFDPZTLJPLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5/c18-16(19)15(17(20)21)10-12-6-8-13(9-7-12)11-22-14-4-2-1-3-5-14/h1-9,15-16,18-19H,10-11H2,(H,20,21).
What are the key properties of 3,3-dihydroxy-2-[[4-(phenoxymethyl)phenyl]methyl]propanoic acid?
3,3-dihydroxy-2-[[4-(phenoxymethyl)phenyl]methyl]propanoic acid has a molecular weight of 302.33 g/mol, XLogP of 1.82, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dihydroxy-2-[[4-(phenoxymethyl)phenyl]methyl]propanoic acid is sourced from PubChem (CID 123215162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).