2-[2-(4-methoxyphenyl)ethyl]-2-(2-phenylethyl)propanedioic acid

C20H22O5 — CID 122530743

IUPAC2-[2-(4-methoxyphenyl)ethyl]-2-(2-phenylethyl)propanedioic acid
SMILESCOc1ccc(CCC(CCc2ccccc2)(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C20H22O5/c1-25-17-9-7-16(8-10-17)12-14-20(18(21)22,19(23)24)13-11-15-5-3-2-4-6-15/h2-10H,11-14H2,1H3,(H,21,22)(H,23,24)
InChIKeyKHEZHSBHAIUGBR-UHFFFAOYSA-N
MW342.39 g/mol
LogP3.42
Rot. Bonds9

About 2-[2-(4-methoxyphenyl)ethyl]-2-(2-phenylethyl)propanedioic acid

2-[2-(4-methoxyphenyl)ethyl]-2-(2-phenylethyl)propanedioic acid (PubChem CID 122530743) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)ethyl]-2-(2-phenylethyl)propanedioic acid.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)ethyl]-2-(2-phenylethyl)propanedioic acid
PubChem CID122530743
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Name2-[2-(4-methoxyphenyl)ethyl]-2-(2-phenylethyl)propanedioic acid
SMILESCOc1ccc(CCC(CCc2ccccc2)(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C20H22O5/c1-25-17-9-7-16(8-10-17)12-14-20(18(21)22,19(23)24)13-11-15-5-3-2-4-6-15/h2-10H,11-14H2,1H3,(H,21,22)(H,23,24)
InChIKeyKHEZHSBHAIUGBR-UHFFFAOYSA-N
XLogP3.42
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-4-(4-methoxyphenyl)-2-methylbutanoic acid
CID 93380969
1-methoxy-4-(4-phenylbutyl)benzene
CID 15647797
1-methoxy-4-(6-phenylhexyl)benzene
CID 54077830
3-benzyl-4-(4-methoxyphenyl)-3-methylbutanoic acid
CID 18624156
2-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-4-oxopentanoic acid;hydrate
CID 131886062
2-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]propanedioic acid
CID 58403888
(4-methoxyphenyl)methyl 3-phenylpropanoate
CID 23201626
7-(4-methoxyphenyl)-2,2-dimethylheptanoic acid
CID 139937428
4-[3-(4-methoxyphenyl)propyl]benzoic acid
CID 102282707
(4-phenylmethoxyphenyl) 3-(4-methoxyphenyl)propanoate
CID 19221107
2-(2-methoxyethylamino)-4-(4-methoxyphenyl)-2-methylbutanoic acid
CID 61340673
3-(aminomethyl)-5-(4-methoxyphenyl)-3-methylpentanoic acid
CID 66097459

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenyl)ethyl]-2-(2-phenylethyl)propanedioic acid?
The IUPAC name of 2-[2-(4-methoxyphenyl)ethyl]-2-(2-phenylethyl)propanedioic acid (CID 122530743) is 2-[2-(4-methoxyphenyl)ethyl]-2-(2-phenylethyl)propanedioic acid.
What is the SMILES notation for 2-[2-(4-methoxyphenyl)ethyl]-2-(2-phenylethyl)propanedioic acid?
The canonical SMILES for 2-[2-(4-methoxyphenyl)ethyl]-2-(2-phenylethyl)propanedioic acid is COc1ccc(CCC(CCc2ccccc2)(C(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenyl)ethyl]-2-(2-phenylethyl)propanedioic acid?
The InChIKey is KHEZHSBHAIUGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O5/c1-25-17-9-7-16(8-10-17)12-14-20(18(21)22,19(23)24)13-11-15-5-3-2-4-6-15/h2-10H,11-14H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 2-[2-(4-methoxyphenyl)ethyl]-2-(2-phenylethyl)propanedioic acid?
2-[2-(4-methoxyphenyl)ethyl]-2-(2-phenylethyl)propanedioic acid has a molecular weight of 342.39 g/mol, XLogP of 3.42, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenyl)ethyl]-2-(2-phenylethyl)propanedioic acid is sourced from PubChem (CID 122530743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).