dimethyl (Z)-2,3-bis(4-methylbenzoyl)but-2-enedioate

C22H20O6 — CID 102211491

IUPACdimethyl (Z)-2,3-bis(4-methylbenzoyl)but-2-enedioate
SMILESCOC(=O)/C(C(=O)c1ccc(C)cc1)=C(\C(=O)OC)C(=O)c1ccc(C)cc1
InChIInChI=1S/C22H20O6/c1-13-5-9-15(10-6-13)19(23)17(21(25)27-3)18(22(26)28-4)20(24)16-11-7-14(2)8-12-16/h5-12H,1-4H3/b18-17-
InChIKeyVPAWXIQWQGDTDW-ZCXUNETKSA-N
MW380.40 g/mol
LogP3.01
Rot. Bonds6

About dimethyl (Z)-2,3-bis(4-methylbenzoyl)but-2-enedioate

dimethyl (Z)-2,3-bis(4-methylbenzoyl)but-2-enedioate (PubChem CID 102211491) has the molecular formula C22H20O6 and a molecular weight of 380.40 g/mol. Its IUPAC name is dimethyl (Z)-2,3-bis(4-methylbenzoyl)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2,3-bis(4-methylbenzoyl)but-2-enedioate
PubChem CID102211491
Molecular FormulaC22H20O6
Molecular Weight380.40 g/mol
Exact Mass380.13
IUPAC Namedimethyl (Z)-2,3-bis(4-methylbenzoyl)but-2-enedioate
SMILESCOC(=O)/C(C(=O)c1ccc(C)cc1)=C(\C(=O)OC)C(=O)c1ccc(C)cc1
InChIInChI=1S/C22H20O6/c1-13-5-9-15(10-6-13)19(23)17(21(25)27-3)18(22(26)28-4)20(24)16-11-7-14(2)8-12-16/h5-12H,1-4H3/b18-17-
InChIKeyVPAWXIQWQGDTDW-ZCXUNETKSA-N
XLogP3.01
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze dimethyl (Z)-2,3-bis(4-methylbenzoyl)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

dimethyl (Z)-2,3-bis(4-bromobenzoyl)but-2-enedioate
CID 102211494
methyl 2-diazo-3-(4-methylphenyl)-3-oxopropanoate
CID 136999505
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
methyl 3-hydroxy-2-(4-methylphenyl)prop-2-enoate
CID 130130051
methyl (E)-3-methoxy-2-(4-methylphenyl)prop-2-enoate
CID 11074540
(Z)-1,2,3,4-tetrakis(4-methylphenyl)but-2-ene-1,4-dione
CID 12516207
methyl 4-[(4-methylbenzoyl)carbamoyl]benzoate
CID 175211628
1-(4-methylphenyl)-2-(4-sulfanylphenyl)ethane-1,2-dione
CID 143151917
methyl 2-[4-[4-(2-methoxy-2-oxoacetyl)phenoxy]phenyl]-2-oxoacetate
CID 59775759
methyl 2-[4-(4-methoxyphenyl)phenyl]-2-oxoacetate
CID 125477773
sodium 2-(4-methylphenyl)-2-oxoacetate
CID 23700954

Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2,3-bis(4-methylbenzoyl)but-2-enedioate?
The IUPAC name of dimethyl (Z)-2,3-bis(4-methylbenzoyl)but-2-enedioate (CID 102211491) is dimethyl (Z)-2,3-bis(4-methylbenzoyl)but-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2,3-bis(4-methylbenzoyl)but-2-enedioate?
The canonical SMILES for dimethyl (Z)-2,3-bis(4-methylbenzoyl)but-2-enedioate is COC(=O)/C(C(=O)c1ccc(C)cc1)=C(\C(=O)OC)C(=O)c1ccc(C)cc1.
What is the InChIKey of dimethyl (Z)-2,3-bis(4-methylbenzoyl)but-2-enedioate?
The InChIKey is VPAWXIQWQGDTDW-ZCXUNETKSA-N. The full InChI is InChI=1S/C22H20O6/c1-13-5-9-15(10-6-13)19(23)17(21(25)27-3)18(22(26)28-4)20(24)16-11-7-14(2)8-12-16/h5-12H,1-4H3/b18-17-.
What are the key properties of dimethyl (Z)-2,3-bis(4-methylbenzoyl)but-2-enedioate?
dimethyl (Z)-2,3-bis(4-methylbenzoyl)but-2-enedioate has a molecular weight of 380.40 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2,3-bis(4-methylbenzoyl)but-2-enedioate is sourced from PubChem (CID 102211491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).