3-(1H-imidazol-5-yl)-1-(3,4,5-trimethoxyphenyl)propan-1-one

C15H18N2O4 — CID 90666474

IUPAC3-(1H-imidazol-5-yl)-1-(3,4,5-trimethoxyphenyl)propan-1-one
SMILESCOc1cc(C(=O)CCc2cnc[nH]2)cc(OC)c1OC
InChIInChI=1S/C15H18N2O4/c1-19-13-6-10(7-14(20-2)15(13)21-3)12(18)5-4-11-8-16-9-17-11/h6-9H,4-5H2,1-3H3,(H,16,17)
InChIKeyLKLJOBWROOUKHE-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.25
Rot. Bonds7

About 3-(1H-imidazol-5-yl)-1-(3,4,5-trimethoxyphenyl)propan-1-one

3-(1H-imidazol-5-yl)-1-(3,4,5-trimethoxyphenyl)propan-1-one (PubChem CID 90666474) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)-1-(3,4,5-trimethoxyphenyl)propan-1-one.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)-1-(3,4,5-trimethoxyphenyl)propan-1-one
PubChem CID90666474
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name3-(1H-imidazol-5-yl)-1-(3,4,5-trimethoxyphenyl)propan-1-one
SMILESCOc1cc(C(=O)CCc2cnc[nH]2)cc(OC)c1OC
InChIInChI=1S/C15H18N2O4/c1-19-13-6-10(7-14(20-2)15(13)21-3)12(18)5-4-11-8-16-9-17-11/h6-9H,4-5H2,1-3H3,(H,16,17)
InChIKeyLKLJOBWROOUKHE-UHFFFAOYSA-N
XLogP2.25
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)-1-(3,4,5-trimethoxyphenyl)propan-1-one?
The IUPAC name of 3-(1H-imidazol-5-yl)-1-(3,4,5-trimethoxyphenyl)propan-1-one (CID 90666474) is 3-(1H-imidazol-5-yl)-1-(3,4,5-trimethoxyphenyl)propan-1-one.
What is the SMILES notation for 3-(1H-imidazol-5-yl)-1-(3,4,5-trimethoxyphenyl)propan-1-one?
The canonical SMILES for 3-(1H-imidazol-5-yl)-1-(3,4,5-trimethoxyphenyl)propan-1-one is COc1cc(C(=O)CCc2cnc[nH]2)cc(OC)c1OC.
What is the InChIKey of 3-(1H-imidazol-5-yl)-1-(3,4,5-trimethoxyphenyl)propan-1-one?
The InChIKey is LKLJOBWROOUKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-19-13-6-10(7-14(20-2)15(13)21-3)12(18)5-4-11-8-16-9-17-11/h6-9H,4-5H2,1-3H3,(H,16,17).
What are the key properties of 3-(1H-imidazol-5-yl)-1-(3,4,5-trimethoxyphenyl)propan-1-one?
3-(1H-imidazol-5-yl)-1-(3,4,5-trimethoxyphenyl)propan-1-one has a molecular weight of 290.32 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-yl)-1-(3,4,5-trimethoxyphenyl)propan-1-one is sourced from PubChem (CID 90666474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).