but-2-enedioic acid;1-(3,5-dimethylphenyl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one

C19H22N2O5 — CID 67900363

IUPACbut-2-enedioic acid;1-(3,5-dimethylphenyl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one
SMILESCc1cc(C)cc(C(=O)CCc2nc[nH]c2C)c1.O=C(O)C=CC(=O)O
InChIInChI=1S/C15H18N2O.C4H4O4/c1-10-6-11(2)8-13(7-10)15(18)5-4-14-12(3)16-9-17-14;5-3(6)1-2-4(7)8/h6-9H,4-5H2,1-3H3,(H,16,17);1-2H,(H,5,6)(H,7,8)
InChIKeyWNPFVDPUKVDUEZ-UHFFFAOYSA-N
MW358.39 g/mol
LogP2.86
Rot. Bonds6

About but-2-enedioic acid;1-(3,5-dimethylphenyl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one

but-2-enedioic acid;1-(3,5-dimethylphenyl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one (PubChem CID 67900363) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is but-2-enedioic acid;1-(3,5-dimethylphenyl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one.

Molecular Properties

Compound Namebut-2-enedioic acid;1-(3,5-dimethylphenyl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one
PubChem CID67900363
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Namebut-2-enedioic acid;1-(3,5-dimethylphenyl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one
SMILESCc1cc(C)cc(C(=O)CCc2nc[nH]c2C)c1.O=C(O)C=CC(=O)O
InChIInChI=1S/C15H18N2O.C4H4O4/c1-10-6-11(2)8-13(7-10)15(18)5-4-14-12(3)16-9-17-14;5-3(6)1-2-4(7)8/h6-9H,4-5H2,1-3H3,(H,16,17);1-2H,(H,5,6)(H,7,8)
InChIKeyWNPFVDPUKVDUEZ-UHFFFAOYSA-N
XLogP2.86
TPSA120.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;1-(3,5-dimethylphenyl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one?
The IUPAC name of but-2-enedioic acid;1-(3,5-dimethylphenyl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one (CID 67900363) is but-2-enedioic acid;1-(3,5-dimethylphenyl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one.
What is the SMILES notation for but-2-enedioic acid;1-(3,5-dimethylphenyl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one?
The canonical SMILES for but-2-enedioic acid;1-(3,5-dimethylphenyl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one is Cc1cc(C)cc(C(=O)CCc2nc[nH]c2C)c1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;1-(3,5-dimethylphenyl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one?
The InChIKey is WNPFVDPUKVDUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O.C4H4O4/c1-10-6-11(2)8-13(7-10)15(18)5-4-14-12(3)16-9-17-14;5-3(6)1-2-4(7)8/h6-9H,4-5H2,1-3H3,(H,16,17);1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;1-(3,5-dimethylphenyl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one?
but-2-enedioic acid;1-(3,5-dimethylphenyl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one has a molecular weight of 358.39 g/mol, XLogP of 2.86, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;1-(3,5-dimethylphenyl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one is sourced from PubChem (CID 67900363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).