bis[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-but-2-enedioate

C24H24O6 — CID 46803606

IUPACbis[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-but-2-enedioate
SMILESCc1ccc(C)c(C(=O)COC(=O)/C=C/C(=O)OCC(=O)c2cc(C)ccc2C)c1
InChIInChI=1S/C24H24O6/c1-15-5-7-17(3)19(11-15)21(25)13-29-23(27)9-10-24(28)30-14-22(26)20-12-16(2)6-8-18(20)4/h5-12H,13-14H2,1-4H3/b10-9+
InChIKeyXDITULQSMPAUBN-MDZDMXLPSA-N
MW408.45 g/mol
LogP3.63
Rot. Bonds8

About bis[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-but-2-enedioate

bis[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-but-2-enedioate (PubChem CID 46803606) has the molecular formula C24H24O6 and a molecular weight of 408.45 g/mol. Its IUPAC name is bis[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-but-2-enedioate
PubChem CID46803606
Molecular FormulaC24H24O6
Molecular Weight408.45 g/mol
Exact Mass408.16
IUPAC Namebis[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-but-2-enedioate
SMILESCc1ccc(C)c(C(=O)COC(=O)/C=C/C(=O)OCC(=O)c2cc(C)ccc2C)c1
InChIInChI=1S/C24H24O6/c1-15-5-7-17(3)19(11-15)21(25)13-29-23(27)9-10-24(28)30-14-22(26)20-12-16(2)6-8-18(20)4/h5-12H,13-14H2,1-4H3/b10-9+
InChIKeyXDITULQSMPAUBN-MDZDMXLPSA-N
XLogP3.63
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze bis[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-but-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849600
[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2542439
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 4281561
[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 6091769
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylbenzoate
CID 882281
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2,5-dimethylbenzoate
CID 2519588
[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2567389
[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253487
2-[2-(2,5-dimethylphenyl)-2-oxoethoxy]acetic acid
CID 61328943
1-(2,5-dimethylphenyl)-2-(4-methylphenoxy)ethanone
CID 43413063
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-chlorobenzoate
CID 882294
[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 7734671

Frequently Asked Questions

What is the IUPAC name of bis[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-but-2-enedioate?
The IUPAC name of bis[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-but-2-enedioate (CID 46803606) is bis[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-but-2-enedioate.
What is the SMILES notation for bis[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-but-2-enedioate?
The canonical SMILES for bis[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-but-2-enedioate is Cc1ccc(C)c(C(=O)COC(=O)/C=C/C(=O)OCC(=O)c2cc(C)ccc2C)c1.
What is the InChIKey of bis[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-but-2-enedioate?
The InChIKey is XDITULQSMPAUBN-MDZDMXLPSA-N. The full InChI is InChI=1S/C24H24O6/c1-15-5-7-17(3)19(11-15)21(25)13-29-23(27)9-10-24(28)30-14-22(26)20-12-16(2)6-8-18(20)4/h5-12H,13-14H2,1-4H3/b10-9+.
What are the key properties of bis[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-but-2-enedioate?
bis[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-but-2-enedioate has a molecular weight of 408.45 g/mol, XLogP of 3.63, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-but-2-enedioate is sourced from PubChem (CID 46803606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).