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

C19H18N2O6 — CID 67900227

IUPAC1-(1-benzofuran-2-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one;but-2-enedioic acid
SMILESCc1[nH]cnc1CCC(=O)c1cc2ccccc2o1.O=C(O)C=CC(=O)O
InChIInChI=1S/C15H14N2O2.C4H4O4/c1-10-12(17-9-16-10)6-7-13(18)15-8-11-4-2-3-5-14(11)19-15;5-3(6)1-2-4(7)8/h2-5,8-9H,6-7H2,1H3,(H,16,17);1-2H,(H,5,6)(H,7,8)
InChIKeySATFILXCMBUOFT-UHFFFAOYSA-N
MW370.36 g/mol
LogP2.99
Rot. Bonds6

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

1-(1-benzofuran-2-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one;but-2-enedioic acid (PubChem CID 67900227) has the molecular formula C19H18N2O6 and a molecular weight of 370.36 g/mol. Its IUPAC name is 1-(1-benzofuran-2-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one;but-2-enedioic acid.

Molecular Properties

Compound Name1-(1-benzofuran-2-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one;but-2-enedioic acid
PubChem CID67900227
Molecular FormulaC19H18N2O6
Molecular Weight370.36 g/mol
Exact Mass370.12
IUPAC Name1-(1-benzofuran-2-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one;but-2-enedioic acid
SMILESCc1[nH]cnc1CCC(=O)c1cc2ccccc2o1.O=C(O)C=CC(=O)O
InChIInChI=1S/C15H14N2O2.C4H4O4/c1-10-12(17-9-16-10)6-7-13(18)15-8-11-4-2-3-5-14(11)19-15;5-3(6)1-2-4(7)8/h2-5,8-9H,6-7H2,1H3,(H,16,17);1-2H,(H,5,6)(H,7,8)
InChIKeySATFILXCMBUOFT-UHFFFAOYSA-N
XLogP2.99
TPSA133.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

but-2-enedioic acid;1-(3,5-dimethylphenyl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one
CID 67900363
3-(5-methyl-1H-imidazol-4-yl)-1-phenylpropan-1-one
CID 14987249
but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-quinolin-4-ylpropan-1-one
CID 67900325
(Z)-but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-(1-methylindol-3-yl)propan-1-one
CID 70055807
N-[(5-methyl-1H-imidazol-4-yl)methyl]-N-(4-phenylbutan-2-yl)-1-benzofuran-2-carboxamide
CID 3308174
but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-(1-methylindazol-3-yl)propan-1-one
CID 67900118
(Z)-but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-(1-propan-2-ylindol-3-yl)propan-1-one
CID 70056235
3-amino-1-(1-benzofuran-2-yl)propan-1-one
CID 82275110
1-(1-benzofuran-2-yl)-3-(methylamino)propan-1-one
CID 114736388
1-(1-benzofuran-2-yl)-3-(furan-2-yl)propan-1-one
CID 105131499
1-(1-benzofuran-2-yl)-2-(2-methylimidazol-1-yl)ethanone
CID 43797958
1-(1-benzofuran-2-yl)-3-pyrimidin-2-ylpropane-1,3-dione
CID 114552679

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one;but-2-enedioic acid?
The IUPAC name of 1-(1-benzofuran-2-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one;but-2-enedioic acid (CID 67900227) is 1-(1-benzofuran-2-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one;but-2-enedioic acid.
What is the SMILES notation for 1-(1-benzofuran-2-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one;but-2-enedioic acid?
The canonical SMILES for 1-(1-benzofuran-2-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one;but-2-enedioic acid is Cc1[nH]cnc1CCC(=O)c1cc2ccccc2o1.O=C(O)C=CC(=O)O.
What is the InChIKey of 1-(1-benzofuran-2-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one;but-2-enedioic acid?
The InChIKey is SATFILXCMBUOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2.C4H4O4/c1-10-12(17-9-16-10)6-7-13(18)15-8-11-4-2-3-5-14(11)19-15;5-3(6)1-2-4(7)8/h2-5,8-9H,6-7H2,1H3,(H,16,17);1-2H,(H,5,6)(H,7,8).
What are the key properties of 1-(1-benzofuran-2-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one;but-2-enedioic acid?
1-(1-benzofuran-2-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one;but-2-enedioic acid has a molecular weight of 370.36 g/mol, XLogP of 2.99, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one;but-2-enedioic acid is sourced from PubChem (CID 67900227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).