3-methylidene-2-(4-methylphenyl)-2-phenacylbutanedioic acid

C20H18O5 — CID 22288944

IUPAC3-methylidene-2-(4-methylphenyl)-2-phenacylbutanedioic acid
SMILESC=C(C(=O)O)C(CC(=O)c1ccccc1)(C(=O)O)c1ccc(C)cc1
InChIInChI=1S/C20H18O5/c1-13-8-10-16(11-9-13)20(19(24)25,14(2)18(22)23)12-17(21)15-6-4-3-5-7-15/h3-11H,2,12H2,1H3,(H,22,23)(H,24,25)
InChIKeyWRXCZLXMUONSIP-UHFFFAOYSA-N
MW338.36 g/mol
LogP3.23
Rot. Bonds7

About 3-methylidene-2-(4-methylphenyl)-2-phenacylbutanedioic acid

3-methylidene-2-(4-methylphenyl)-2-phenacylbutanedioic acid (PubChem CID 22288944) has the molecular formula C20H18O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is 3-methylidene-2-(4-methylphenyl)-2-phenacylbutanedioic acid.

Molecular Properties

Compound Name3-methylidene-2-(4-methylphenyl)-2-phenacylbutanedioic acid
PubChem CID22288944
Molecular FormulaC20H18O5
Molecular Weight338.36 g/mol
Exact Mass338.12
IUPAC Name3-methylidene-2-(4-methylphenyl)-2-phenacylbutanedioic acid
SMILESC=C(C(=O)O)C(CC(=O)c1ccccc1)(C(=O)O)c1ccc(C)cc1
InChIInChI=1S/C20H18O5/c1-13-8-10-16(11-9-13)20(19(24)25,14(2)18(22)23)12-17(21)15-6-4-3-5-7-15/h3-11H,2,12H2,1H3,(H,22,23)(H,24,25)
InChIKeyWRXCZLXMUONSIP-UHFFFAOYSA-N
XLogP3.23
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.23
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-(2-oxopropyl)-2-phenylbutanedioic acid
CID 22289715
2-benzyl-3-methylidene-2-[2-(4-methylphenyl)-2-oxoethyl]butanedioic acid
CID 22289507
2-(2-methoxy-2-oxoethyl)-3-methylidene-2-phenylbutanedioic acid
CID 22289249
2-cyclopentyl-3-methylidene-2-phenacylbutanedioic acid
CID 22289340
benzoic acid;4-methylbenzoic acid
CID 71272637
1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione
CID 3096610
3-methylidene-2-(4-methylphenyl)-2-(2-oxo-3-phenylpropyl)butanedioate
CID 22289225
bis(4-methylphenyl)-phenacylsulfanium
CID 86158777
2-(4-methylphenyl)-2,2-diphenylacetic acid
CID 19733760
2-(4-methylphenyl)-1,2,2-triphenylethanone
CID 122207100
2-bromo-1-phenylethanone;toluene
CID 142995126
3,3-dibromo-1,3-diphenylpropan-1-one
CID 175272967

Frequently Asked Questions

What is the IUPAC name of 3-methylidene-2-(4-methylphenyl)-2-phenacylbutanedioic acid?
The IUPAC name of 3-methylidene-2-(4-methylphenyl)-2-phenacylbutanedioic acid (CID 22288944) is 3-methylidene-2-(4-methylphenyl)-2-phenacylbutanedioic acid.
What is the SMILES notation for 3-methylidene-2-(4-methylphenyl)-2-phenacylbutanedioic acid?
The canonical SMILES for 3-methylidene-2-(4-methylphenyl)-2-phenacylbutanedioic acid is C=C(C(=O)O)C(CC(=O)c1ccccc1)(C(=O)O)c1ccc(C)cc1.
What is the InChIKey of 3-methylidene-2-(4-methylphenyl)-2-phenacylbutanedioic acid?
The InChIKey is WRXCZLXMUONSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O5/c1-13-8-10-16(11-9-13)20(19(24)25,14(2)18(22)23)12-17(21)15-6-4-3-5-7-15/h3-11H,2,12H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 3-methylidene-2-(4-methylphenyl)-2-phenacylbutanedioic acid?
3-methylidene-2-(4-methylphenyl)-2-phenacylbutanedioic acid has a molecular weight of 338.36 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-2-(4-methylphenyl)-2-phenacylbutanedioic acid is sourced from PubChem (CID 22288944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).