2-benzyl-3-methylidene-2-[2-(4-methylphenyl)-2-oxoethyl]butanedioic acid

C21H20O5 — CID 22289507

IUPAC2-benzyl-3-methylidene-2-[2-(4-methylphenyl)-2-oxoethyl]butanedioic acid
SMILESC=C(C(=O)O)C(CC(=O)c1ccc(C)cc1)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H20O5/c1-14-8-10-17(11-9-14)18(22)13-21(20(25)26,15(2)19(23)24)12-16-6-4-3-5-7-16/h3-11H,2,12-13H2,1H3,(H,23,24)(H,25,26)
InChIKeyVYIXETJDXWOXAK-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.52
Rot. Bonds8

About 2-benzyl-3-methylidene-2-[2-(4-methylphenyl)-2-oxoethyl]butanedioic acid

2-benzyl-3-methylidene-2-[2-(4-methylphenyl)-2-oxoethyl]butanedioic acid (PubChem CID 22289507) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-benzyl-3-methylidene-2-[2-(4-methylphenyl)-2-oxoethyl]butanedioic acid.

Molecular Properties

Compound Name2-benzyl-3-methylidene-2-[2-(4-methylphenyl)-2-oxoethyl]butanedioic acid
PubChem CID22289507
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Name2-benzyl-3-methylidene-2-[2-(4-methylphenyl)-2-oxoethyl]butanedioic acid
SMILESC=C(C(=O)O)C(CC(=O)c1ccc(C)cc1)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H20O5/c1-14-8-10-17(11-9-14)18(22)13-21(20(25)26,15(2)19(23)24)12-16-6-4-3-5-7-16/h3-11H,2,12-13H2,1H3,(H,23,24)(H,25,26)
InChIKeyVYIXETJDXWOXAK-UHFFFAOYSA-N
XLogP3.52
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-methylidene-2-(4-methylphenyl)-2-phenacylbutanedioic acid
CID 22288944
2-benzyl-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioic acid
CID 22289332
2-benzyl-2-ethoxycarbonyl-4-(4-fluorophenyl)-4-oxobutanoic acid
CID 22133230
2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid
CID 14551025
2,2-dibenzyl-3-methylidenepentanedioic acid;dichloromethane
CID 174405810
(2S)-2-benzyl-2-methoxycarbonylbutanoic acid
CID 45141431
3,3-dibenzyl-4-ethoxypent-4-en-2-one
CID 12735122
2-cyclopentyl-3-methylidene-2-phenacylbutanedioic acid
CID 22289340
lithium;potassium;2-benzyl-2-ethylpropanedioic acid;hydride
CID 174967849
2-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]propanedioic acid
CID 58403888
2-benzyl-2-ethoxycarbonylpentanoic acid
CID 103973697
benzoic acid;4-methylbenzoic acid
CID 71272637

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-methylidene-2-[2-(4-methylphenyl)-2-oxoethyl]butanedioic acid?
The IUPAC name of 2-benzyl-3-methylidene-2-[2-(4-methylphenyl)-2-oxoethyl]butanedioic acid (CID 22289507) is 2-benzyl-3-methylidene-2-[2-(4-methylphenyl)-2-oxoethyl]butanedioic acid.
What is the SMILES notation for 2-benzyl-3-methylidene-2-[2-(4-methylphenyl)-2-oxoethyl]butanedioic acid?
The canonical SMILES for 2-benzyl-3-methylidene-2-[2-(4-methylphenyl)-2-oxoethyl]butanedioic acid is C=C(C(=O)O)C(CC(=O)c1ccc(C)cc1)(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-benzyl-3-methylidene-2-[2-(4-methylphenyl)-2-oxoethyl]butanedioic acid?
The InChIKey is VYIXETJDXWOXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O5/c1-14-8-10-17(11-9-14)18(22)13-21(20(25)26,15(2)19(23)24)12-16-6-4-3-5-7-16/h3-11H,2,12-13H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 2-benzyl-3-methylidene-2-[2-(4-methylphenyl)-2-oxoethyl]butanedioic acid?
2-benzyl-3-methylidene-2-[2-(4-methylphenyl)-2-oxoethyl]butanedioic acid has a molecular weight of 352.39 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-methylidene-2-[2-(4-methylphenyl)-2-oxoethyl]butanedioic acid is sourced from PubChem (CID 22289507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).