3-methoxy-2-methoxycarbonyl-3,3-diphenylpropanoic acid

C18H18O5 — CID 163212872

IUPAC3-methoxy-2-methoxycarbonyl-3,3-diphenylpropanoic acid
SMILESCOC(=O)C(C(=O)O)C(OC)(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H18O5/c1-22-17(21)15(16(19)20)18(23-2,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15H,1-2H3,(H,19,20)
InChIKeyZOVWYJNVACIOTQ-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.45
Rot. Bonds6

About 3-methoxy-2-methoxycarbonyl-3,3-diphenylpropanoic acid

3-methoxy-2-methoxycarbonyl-3,3-diphenylpropanoic acid (PubChem CID 163212872) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is 3-methoxy-2-methoxycarbonyl-3,3-diphenylpropanoic acid.

Molecular Properties

Compound Name3-methoxy-2-methoxycarbonyl-3,3-diphenylpropanoic acid
PubChem CID163212872
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name3-methoxy-2-methoxycarbonyl-3,3-diphenylpropanoic acid
SMILESCOC(=O)C(C(=O)O)C(OC)(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H18O5/c1-22-17(21)15(16(19)20)18(23-2,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15H,1-2H3,(H,19,20)
InChIKeyZOVWYJNVACIOTQ-UHFFFAOYSA-N
XLogP2.45
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-methylbutanoic acid;(2S)-2-hydroxy-3-methoxy-3,3-diphenylpropanoic acid
CID 122444887
methyl 2-[(2,6-dimethoxy-4-pyridinyl)oxy]-3-methoxy-3,3-diphenylpropanoate
CID 46892088
methyl 3,3,3-triphenyl-2-sulfanylpropanoate
CID 54400813
methyl 3-amino-2-hydroxy-3-phenylbutanoate
CID 74334118
(1-methoxy-1,1-diphenylpropan-2-yl) 3-oxobutanoate
CID 174762715
methyl (2R,3S)-2-amino-3-hydroxybutanoate;trimethoxymethylbenzene
CID 91264746
methyl (2R)-2-(1-hydroxy-1-phenylethyl)but-3-enoate
CID 134993343
dimethyl 2-phenyl-2-propan-2-ylpropanedioate
CID 142728088
methyl 2-[(4,6-dimethyl-3-pyridinyl)oxy]-3-methoxy-3,3-diphenylpropanoate
CID 46892222
2-[dihydroxy(phenyl)methyl]propanedioic acid
CID 67817052
bis(2-methyl-1,1-diphenylpropyl) carbonate
CID 70626235
methyl 2-amino-4,4-difluoro-4-phenylbutanoate
CID 66940111

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-methoxycarbonyl-3,3-diphenylpropanoic acid?
The IUPAC name of 3-methoxy-2-methoxycarbonyl-3,3-diphenylpropanoic acid (CID 163212872) is 3-methoxy-2-methoxycarbonyl-3,3-diphenylpropanoic acid.
What is the SMILES notation for 3-methoxy-2-methoxycarbonyl-3,3-diphenylpropanoic acid?
The canonical SMILES for 3-methoxy-2-methoxycarbonyl-3,3-diphenylpropanoic acid is COC(=O)C(C(=O)O)C(OC)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-methoxy-2-methoxycarbonyl-3,3-diphenylpropanoic acid?
The InChIKey is ZOVWYJNVACIOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5/c1-22-17(21)15(16(19)20)18(23-2,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15H,1-2H3,(H,19,20).
What are the key properties of 3-methoxy-2-methoxycarbonyl-3,3-diphenylpropanoic acid?
3-methoxy-2-methoxycarbonyl-3,3-diphenylpropanoic acid has a molecular weight of 314.34 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-methoxycarbonyl-3,3-diphenylpropanoic acid is sourced from PubChem (CID 163212872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).