3-methoxy-2-(4-methoxy-2-phenylmethoxyphenyl)-3-oxopropanoic acid

C18H18O6 — CID 138968259

IUPAC3-methoxy-2-(4-methoxy-2-phenylmethoxyphenyl)-3-oxopropanoic acid
SMILESCOC(=O)C(C(=O)O)c1ccc(OC)cc1OCc1ccccc1
InChIInChI=1S/C18H18O6/c1-22-13-8-9-14(16(17(19)20)18(21)23-2)15(10-13)24-11-12-6-4-3-5-7-12/h3-10,16H,11H2,1-2H3,(H,19,20)
InChIKeyJXBFQPFXDMIQSE-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.62
Rot. Bonds7

About 3-methoxy-2-(4-methoxy-2-phenylmethoxyphenyl)-3-oxopropanoic acid

3-methoxy-2-(4-methoxy-2-phenylmethoxyphenyl)-3-oxopropanoic acid (PubChem CID 138968259) has the molecular formula C18H18O6 and a molecular weight of 330.34 g/mol. Its IUPAC name is 3-methoxy-2-(4-methoxy-2-phenylmethoxyphenyl)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-methoxy-2-(4-methoxy-2-phenylmethoxyphenyl)-3-oxopropanoic acid
PubChem CID138968259
Molecular FormulaC18H18O6
Molecular Weight330.34 g/mol
Exact Mass330.11
IUPAC Name3-methoxy-2-(4-methoxy-2-phenylmethoxyphenyl)-3-oxopropanoic acid
SMILESCOC(=O)C(C(=O)O)c1ccc(OC)cc1OCc1ccccc1
InChIInChI=1S/C18H18O6/c1-22-13-8-9-14(16(17(19)20)18(21)23-2)15(10-13)24-11-12-6-4-3-5-7-12/h3-10,16H,11H2,1-2H3,(H,19,20)
InChIKeyJXBFQPFXDMIQSE-UHFFFAOYSA-N
XLogP2.62
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-cyano-2-(4-methoxy-2-phenylmethoxyphenyl)acetate
CID 138968204
1-(4-methoxy-2-phenylmethoxyphenyl)ethane-1,2-diamine
CID 170894473
2,3-dibromo-3-(4-methoxyphenyl)-1-(4-methoxy-2-phenylmethoxyphenyl)propan-1-one
CID 102239440
methyl 2-[3-[2,4-bis(phenylmethoxy)phenyl]butanoylamino]propanoate
CID 129246220
2,4-dimethoxy-6-phenylmethoxybenzoic acid
CID 70481203
(4-methoxyphenyl)-(7-methoxy-3-phenylmethoxynaphthalen-2-yl)methanol
CID 25132186
3-(4-methoxy-2-phenylmethoxyphenyl)propanoic acid
CID 71348441
ethyl 3-[2,4-bis(phenylmethoxy)phenyl]butanoate
CID 138513593
1-[2,3-dimethoxy-4,6-bis(phenylmethoxy)phenyl]-2-(2,4-dimethoxyphenyl)-3,3-dimethoxypropan-1-one
CID 10531674
2-(4-hydroxy-5-methoxy-2-phenylmethoxyphenyl)-3,3-dimethoxy-1-(4-methoxy-2-phenylmethoxyphenyl)propan-1-one
CID 134937782
dimethyl (2R,3S)-2,3-bis(3-methoxy-4-phenylmethoxybenzoyl)butanedioate
CID 11050415
2-[3-hydroxy-3-(4-methoxy-2-phenylmethoxyphenyl)prop-1-enyl]-5-methoxyphenol
CID 139828577

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-(4-methoxy-2-phenylmethoxyphenyl)-3-oxopropanoic acid?
The IUPAC name of 3-methoxy-2-(4-methoxy-2-phenylmethoxyphenyl)-3-oxopropanoic acid (CID 138968259) is 3-methoxy-2-(4-methoxy-2-phenylmethoxyphenyl)-3-oxopropanoic acid.
What is the SMILES notation for 3-methoxy-2-(4-methoxy-2-phenylmethoxyphenyl)-3-oxopropanoic acid?
The canonical SMILES for 3-methoxy-2-(4-methoxy-2-phenylmethoxyphenyl)-3-oxopropanoic acid is COC(=O)C(C(=O)O)c1ccc(OC)cc1OCc1ccccc1.
What is the InChIKey of 3-methoxy-2-(4-methoxy-2-phenylmethoxyphenyl)-3-oxopropanoic acid?
The InChIKey is JXBFQPFXDMIQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O6/c1-22-13-8-9-14(16(17(19)20)18(21)23-2)15(10-13)24-11-12-6-4-3-5-7-12/h3-10,16H,11H2,1-2H3,(H,19,20).
What are the key properties of 3-methoxy-2-(4-methoxy-2-phenylmethoxyphenyl)-3-oxopropanoic acid?
3-methoxy-2-(4-methoxy-2-phenylmethoxyphenyl)-3-oxopropanoic acid has a molecular weight of 330.34 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-(4-methoxy-2-phenylmethoxyphenyl)-3-oxopropanoic acid is sourced from PubChem (CID 138968259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).