butanedioic acid;bis(2-(3-methyl-2H-imidazol-1-yl)-1-(4-methylphenyl)propan-1-one)

C32H42N4O6 — CID 173395051

IUPACbutanedioic acid;bis(2-(3-methyl-2H-imidazol-1-yl)-1-(4-methylphenyl)propan-1-one)
SMILESCc1ccc(C(=O)C(C)N2C=CN(C)C2)cc1.Cc1ccc(C(=O)C(C)N2C=CN(C)C2)cc1.O=C(O)CCC(=O)O
InChIInChI=1S/2C14H18N2O.C4H6O4/c2*1-11-4-6-13(7-5-11)14(17)12(2)16-9-8-15(3)10-16;5-3(6)1-2-4(7)8/h2*4-9,12H,10H2,1-3H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyOHMHUJKPQWMNHV-UHFFFAOYSA-N
MW578.71 g/mol
LogP4.42
Rot. Bonds9

About butanedioic acid;bis(2-(3-methyl-2H-imidazol-1-yl)-1-(4-methylphenyl)propan-1-one)

butanedioic acid;bis(2-(3-methyl-2H-imidazol-1-yl)-1-(4-methylphenyl)propan-1-one) (PubChem CID 173395051) has the molecular formula C32H42N4O6 and a molecular weight of 578.71 g/mol. Its IUPAC name is butanedioic acid;bis(2-(3-methyl-2H-imidazol-1-yl)-1-(4-methylphenyl)propan-1-one).

Molecular Properties

Compound Namebutanedioic acid;bis(2-(3-methyl-2H-imidazol-1-yl)-1-(4-methylphenyl)propan-1-one)
PubChem CID173395051
Molecular FormulaC32H42N4O6
Molecular Weight578.71 g/mol
Exact Mass578.31
IUPAC Namebutanedioic acid;bis(2-(3-methyl-2H-imidazol-1-yl)-1-(4-methylphenyl)propan-1-one)
SMILESCc1ccc(C(=O)C(C)N2C=CN(C)C2)cc1.Cc1ccc(C(=O)C(C)N2C=CN(C)C2)cc1.O=C(O)CCC(=O)O
InChIInChI=1S/2C14H18N2O.C4H6O4/c2*1-11-4-6-13(7-5-11)14(17)12(2)16-9-8-15(3)10-16;5-3(6)1-2-4(7)8/h2*4-9,12H,10H2,1-3H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyOHMHUJKPQWMNHV-UHFFFAOYSA-N
XLogP4.42
TPSA121.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.71
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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4-[[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]butanoic acid
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dodecanedioic acid;1,4-xylene
CID 66586315
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sulfo 2-(3-methyl-2H-imidazol-1-yl)propanoate
CID 174907943
4-[4-(4-methylbenzoyl)piperazin-1-yl]-4-oxobutanoic acid
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1-(4-methylphenyl)-2-(2,3,5-trimethylpiperidin-1-yl)propan-1-one
CID 114594148
2-(3-hydroxypiperidin-1-yl)-1-(4-methylphenyl)propan-1-one
CID 62035237
1-(4-methylphenyl)-2-(3,3,4-trimethylpiperazin-1-yl)propan-1-one
CID 63634280
bis(decanedioic acid);tetrakis(4-methylbenzamide)
CID 139195155
3-[4-(4-methylbenzoyl)piperazin-1-yl]propanoic acid
CID 2050673

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;bis(2-(3-methyl-2H-imidazol-1-yl)-1-(4-methylphenyl)propan-1-one)?
The IUPAC name of butanedioic acid;bis(2-(3-methyl-2H-imidazol-1-yl)-1-(4-methylphenyl)propan-1-one) (CID 173395051) is butanedioic acid;bis(2-(3-methyl-2H-imidazol-1-yl)-1-(4-methylphenyl)propan-1-one).
What is the SMILES notation for butanedioic acid;bis(2-(3-methyl-2H-imidazol-1-yl)-1-(4-methylphenyl)propan-1-one)?
The canonical SMILES for butanedioic acid;bis(2-(3-methyl-2H-imidazol-1-yl)-1-(4-methylphenyl)propan-1-one) is Cc1ccc(C(=O)C(C)N2C=CN(C)C2)cc1.Cc1ccc(C(=O)C(C)N2C=CN(C)C2)cc1.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;bis(2-(3-methyl-2H-imidazol-1-yl)-1-(4-methylphenyl)propan-1-one)?
The InChIKey is OHMHUJKPQWMNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H18N2O.C4H6O4/c2*1-11-4-6-13(7-5-11)14(17)12(2)16-9-8-15(3)10-16;5-3(6)1-2-4(7)8/h2*4-9,12H,10H2,1-3H3;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;bis(2-(3-methyl-2H-imidazol-1-yl)-1-(4-methylphenyl)propan-1-one)?
butanedioic acid;bis(2-(3-methyl-2H-imidazol-1-yl)-1-(4-methylphenyl)propan-1-one) has a molecular weight of 578.71 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;bis(2-(3-methyl-2H-imidazol-1-yl)-1-(4-methylphenyl)propan-1-one) is sourced from PubChem (CID 173395051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).