3-methylidene-2-(4-methylphenyl)-2-(2-oxo-3-phenylpropyl)butanedioate

C21H18O5-2 — CID 22289225

IUPAC3-methylidene-2-(4-methylphenyl)-2-(2-oxo-3-phenylpropyl)butanedioate
SMILESC=C(C(=O)[O-])C(CC(=O)Cc1ccccc1)(C(=O)[O-])c1ccc(C)cc1
InChIInChI=1S/C21H20O5/c1-14-8-10-17(11-9-14)21(20(25)26,15(2)19(23)24)13-18(22)12-16-6-4-3-5-7-16/h3-11H,2,12-13H2,1H3,(H,23,24)(H,25,26)/p-2
InChIKeyDLTDMFKINOFHHS-UHFFFAOYSA-L
MW350.37 g/mol
LogP0.49
Rot. Bonds8

About 3-methylidene-2-(4-methylphenyl)-2-(2-oxo-3-phenylpropyl)butanedioate

3-methylidene-2-(4-methylphenyl)-2-(2-oxo-3-phenylpropyl)butanedioate (PubChem CID 22289225) has the molecular formula C21H18O5-2 and a molecular weight of 350.37 g/mol. Its IUPAC name is 3-methylidene-2-(4-methylphenyl)-2-(2-oxo-3-phenylpropyl)butanedioate.

Molecular Properties

Compound Name3-methylidene-2-(4-methylphenyl)-2-(2-oxo-3-phenylpropyl)butanedioate
PubChem CID22289225
Molecular FormulaC21H18O5-2
Molecular Weight350.37 g/mol
Exact Mass350.12
IUPAC Name3-methylidene-2-(4-methylphenyl)-2-(2-oxo-3-phenylpropyl)butanedioate
SMILESC=C(C(=O)[O-])C(CC(=O)Cc1ccccc1)(C(=O)[O-])c1ccc(C)cc1
InChIInChI=1S/C21H20O5/c1-14-8-10-17(11-9-14)21(20(25)26,15(2)19(23)24)13-18(22)12-16-6-4-3-5-7-16/h3-11H,2,12-13H2,1H3,(H,23,24)(H,25,26)/p-2
InChIKeyDLTDMFKINOFHHS-UHFFFAOYSA-L
XLogP0.49
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-cyclopentyloxy-2-oxoethyl)-3-methylidene-2-phenylbutanedioate
CID 22289736
3-methylidene-2-(4-methylphenyl)-2-phenacylbutanedioic acid
CID 22288944
1-(4-tert-butylphenyl)-3-(4-methylphenyl)propan-2-one
CID 63409816
N-[1-cyano-1-(4-methylphenyl)ethyl]-2-phenylacetamide
CID 62707555
1-(3-methylphenyl)-3-phenylpropan-2-one
CID 14882321
2,2-dimethyl-4-oxo-5-phenylpentanenitrile
CID 13440734
1,3-diphenyl(213C)propan-2-one
CID 100945080
2-benzyl-3-methylidene-2-[2-(3-methylphenoxy)-2-oxoethyl]butanedioate
CID 22289588
1-methyl-4-(3-phenylprop-1-en-2-yl)benzene
CID 134964621
potassium;hydrogen carbonate;toluene
CID 174871430
4-methoxy-1-phenylpent-4-en-2-one
CID 143549548
3-methylidene-2,2-bis(2-oxo-2-phenylmethoxyethyl)butanedioate
CID 22289113

Frequently Asked Questions

What is the IUPAC name of 3-methylidene-2-(4-methylphenyl)-2-(2-oxo-3-phenylpropyl)butanedioate?
The IUPAC name of 3-methylidene-2-(4-methylphenyl)-2-(2-oxo-3-phenylpropyl)butanedioate (CID 22289225) is 3-methylidene-2-(4-methylphenyl)-2-(2-oxo-3-phenylpropyl)butanedioate.
What is the SMILES notation for 3-methylidene-2-(4-methylphenyl)-2-(2-oxo-3-phenylpropyl)butanedioate?
The canonical SMILES for 3-methylidene-2-(4-methylphenyl)-2-(2-oxo-3-phenylpropyl)butanedioate is C=C(C(=O)[O-])C(CC(=O)Cc1ccccc1)(C(=O)[O-])c1ccc(C)cc1.
What is the InChIKey of 3-methylidene-2-(4-methylphenyl)-2-(2-oxo-3-phenylpropyl)butanedioate?
The InChIKey is DLTDMFKINOFHHS-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H20O5/c1-14-8-10-17(11-9-14)21(20(25)26,15(2)19(23)24)13-18(22)12-16-6-4-3-5-7-16/h3-11H,2,12-13H2,1H3,(H,23,24)(H,25,26)/p-2.
What are the key properties of 3-methylidene-2-(4-methylphenyl)-2-(2-oxo-3-phenylpropyl)butanedioate?
3-methylidene-2-(4-methylphenyl)-2-(2-oxo-3-phenylpropyl)butanedioate has a molecular weight of 350.37 g/mol, XLogP of 0.49, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-2-(4-methylphenyl)-2-(2-oxo-3-phenylpropyl)butanedioate is sourced from PubChem (CID 22289225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).