bis[2-(4-methylphenyl)-2-oxoethyl] 2-methylidenebutanedioate

C23H22O6 — CID 139902504

IUPACbis[2-(4-methylphenyl)-2-oxoethyl] 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCC(=O)c1ccc(C)cc1)C(=O)OCC(=O)c1ccc(C)cc1
InChIInChI=1S/C23H22O6/c1-15-4-8-18(9-5-15)20(24)13-28-22(26)12-17(3)23(27)29-14-21(25)19-10-6-16(2)7-11-19/h4-11H,3,12-14H2,1-2H3
InChIKeyPQQFRYJBJHDLRR-UHFFFAOYSA-N
MW394.42 g/mol
LogP3.40
Rot. Bonds9

About bis[2-(4-methylphenyl)-2-oxoethyl] 2-methylidenebutanedioate

bis[2-(4-methylphenyl)-2-oxoethyl] 2-methylidenebutanedioate (PubChem CID 139902504) has the molecular formula C23H22O6 and a molecular weight of 394.42 g/mol. Its IUPAC name is bis[2-(4-methylphenyl)-2-oxoethyl] 2-methylidenebutanedioate.

Molecular Properties

Compound Namebis[2-(4-methylphenyl)-2-oxoethyl] 2-methylidenebutanedioate
PubChem CID139902504
Molecular FormulaC23H22O6
Molecular Weight394.42 g/mol
Exact Mass394.14
IUPAC Namebis[2-(4-methylphenyl)-2-oxoethyl] 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCC(=O)c1ccc(C)cc1)C(=O)OCC(=O)c1ccc(C)cc1
InChIInChI=1S/C23H22O6/c1-15-4-8-18(9-5-15)20(24)13-28-22(26)12-17(3)23(27)29-14-21(25)19-10-6-16(2)7-11-19/h4-11H,3,12-14H2,1-2H3
InChIKeyPQQFRYJBJHDLRR-UHFFFAOYSA-N
XLogP3.40
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-methylphenyl)-2-oxoethyl] 3,3-diphenylpropanoate
CID 23821920
[2-(4-methylphenyl)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
CID 23762287
phenacyloxymethyl 3-(4-methylphenyl)-3-oxopropanoate
CID 175385549
[2-(4-ethylphenyl)-2-oxoethyl] 4-methylbenzoate
CID 902784
[2-(4-methylphenyl)-2-oxoethyl] 4-ethenylbenzoate
CID 139830728
ethyl 4-(4-methylphenyl)-2,4-dioxobutanoate
CID 595052
propan-2-yl 3-(4-methylphenyl)-3-oxopropanoate
CID 22925329
1-O-ethyl 4-O-(2-oxobutyl) 2-methylidenebutanedioate
CID 139903608
1-(4-methylphenyl)-2-(2,4,6-trimethylphenoxy)ethanone
CID 63566170
[4-[2-[2-(propanoylamino)acetyl]oxyacetyl]phenyl] 4-methylbenzoate
CID 4266462
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate
CID 42007014
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-methylbenzoate
CID 7971864

Frequently Asked Questions

What is the IUPAC name of bis[2-(4-methylphenyl)-2-oxoethyl] 2-methylidenebutanedioate?
The IUPAC name of bis[2-(4-methylphenyl)-2-oxoethyl] 2-methylidenebutanedioate (CID 139902504) is bis[2-(4-methylphenyl)-2-oxoethyl] 2-methylidenebutanedioate.
What is the SMILES notation for bis[2-(4-methylphenyl)-2-oxoethyl] 2-methylidenebutanedioate?
The canonical SMILES for bis[2-(4-methylphenyl)-2-oxoethyl] 2-methylidenebutanedioate is C=C(CC(=O)OCC(=O)c1ccc(C)cc1)C(=O)OCC(=O)c1ccc(C)cc1.
What is the InChIKey of bis[2-(4-methylphenyl)-2-oxoethyl] 2-methylidenebutanedioate?
The InChIKey is PQQFRYJBJHDLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O6/c1-15-4-8-18(9-5-15)20(24)13-28-22(26)12-17(3)23(27)29-14-21(25)19-10-6-16(2)7-11-19/h4-11H,3,12-14H2,1-2H3.
What are the key properties of bis[2-(4-methylphenyl)-2-oxoethyl] 2-methylidenebutanedioate?
bis[2-(4-methylphenyl)-2-oxoethyl] 2-methylidenebutanedioate has a molecular weight of 394.42 g/mol, XLogP of 3.40, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(4-methylphenyl)-2-oxoethyl] 2-methylidenebutanedioate is sourced from PubChem (CID 139902504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).