3-deuterio-2-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-2-phenylpropanoic acid

C16H16O5 — CID 123382824

IUPAC3-deuterio-2-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-2-phenylpropanoic acid
SMILES[2H]C(c1ccc(OC)c(O)c1)C(O)(C(=O)O)c1ccccc1
InChIInChI=1S/C16H16O5/c1-21-14-8-7-11(9-13(14)17)10-16(20,15(18)19)12-5-3-2-4-6-12/h2-9,17,20H,10H2,1H3,(H,18,19)/i10D
InChIKeyUIIKXCPQSXTPLW-MMIHMFRQSA-N
MW289.31 g/mol
LogP1.92
Rot. Bonds5

About 3-deuterio-2-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-2-phenylpropanoic acid

3-deuterio-2-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-2-phenylpropanoic acid (PubChem CID 123382824) has the molecular formula C16H16O5 and a molecular weight of 289.31 g/mol. Its IUPAC name is 3-deuterio-2-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-deuterio-2-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-2-phenylpropanoic acid
PubChem CID123382824
Molecular FormulaC16H16O5
Molecular Weight289.31 g/mol
Exact Mass289.11
IUPAC Name3-deuterio-2-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-2-phenylpropanoic acid
SMILES[2H]C(c1ccc(OC)c(O)c1)C(O)(C(=O)O)c1ccccc1
InChIInChI=1S/C16H16O5/c1-21-14-8-7-11(9-13(14)17)10-16(20,15(18)19)12-5-3-2-4-6-12/h2-9,17,20H,10H2,1H3,(H,18,19)/i10D
InChIKeyUIIKXCPQSXTPLW-MMIHMFRQSA-N
XLogP1.92
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-hydroxy-4-methoxyphenyl)propanoic acid;2-hydroxy-2-methylpropanoic acid
CID 160639510
3-(3-hydroxy-4-methoxyphenyl)-2-(2-methoxyphenyl)propanoic acid
CID 83950546
2-(3-hydroxy-4-methoxyphenyl)-2,3-dimethylbutanoic acid
CID 83842745
5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxyphenol
CID 11269381
(3-hydroxy-4-methoxyphenyl)methyl 2,2-dimethylpropanoate
CID 10585997
2-(3-hydroxy-4-methoxyphenyl)ethylcarbamic acid
CID 174214574
5-[4-(3-hydroxy-4-methoxyphenyl)butyl]-2-methoxyphenol
CID 57066187
3-hydroxy-4-methoxybenzoic acid
CID 12575
5-(aminomethyl)-2-methoxyphenol
CID 1132998
(E)-2-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-4-oxo-2-phenylhex-5-enoic acid
CID 170458678
N-[(3-hydroxy-4-methoxyphenyl)methyl]-3-phenylprop-2-ynamide
CID 71914543
1,7-bis(3-hydroxy-4-methoxyphenyl)heptane-3,5-dione
CID 22501459

Frequently Asked Questions

What is the IUPAC name of 3-deuterio-2-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-2-phenylpropanoic acid?
The IUPAC name of 3-deuterio-2-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-2-phenylpropanoic acid (CID 123382824) is 3-deuterio-2-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-2-phenylpropanoic acid.
What is the SMILES notation for 3-deuterio-2-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-2-phenylpropanoic acid?
The canonical SMILES for 3-deuterio-2-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-2-phenylpropanoic acid is [2H]C(c1ccc(OC)c(O)c1)C(O)(C(=O)O)c1ccccc1.
What is the InChIKey of 3-deuterio-2-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-2-phenylpropanoic acid?
The InChIKey is UIIKXCPQSXTPLW-MMIHMFRQSA-N. The full InChI is InChI=1S/C16H16O5/c1-21-14-8-7-11(9-13(14)17)10-16(20,15(18)19)12-5-3-2-4-6-12/h2-9,17,20H,10H2,1H3,(H,18,19)/i10D.
What are the key properties of 3-deuterio-2-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-2-phenylpropanoic acid?
3-deuterio-2-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-2-phenylpropanoic acid has a molecular weight of 289.31 g/mol, XLogP of 1.92, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-deuterio-2-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-2-phenylpropanoic acid is sourced from PubChem (CID 123382824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).