[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl prop-2-enoate

C17H20N2O2 — CID 171749273

IUPAC[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl prop-2-enoate
SMILESC=CC(=O)OCn1cnc([C@@H](C)c2cccc(C)c2C)c1
InChIInChI=1S/C17H20N2O2/c1-5-17(20)21-11-19-9-16(18-10-19)14(4)15-8-6-7-12(2)13(15)3/h5-10,14H,1,11H2,2-4H3/t14-/m0/s1
InChIKeyLYUYTBKFBFSYLC-AWEZNQCLSA-N
MW284.36 g/mol
LogP3.34
Rot. Bonds5

About [4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl prop-2-enoate

[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl prop-2-enoate (PubChem CID 171749273) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is [4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl prop-2-enoate.

Molecular Properties

Compound Name[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl prop-2-enoate
PubChem CID171749273
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl prop-2-enoate
SMILESC=CC(=O)OCn1cnc([C@@H](C)c2cccc(C)c2C)c1
InChIInChI=1S/C17H20N2O2/c1-5-17(20)21-11-19-9-16(18-10-19)14(4)15-8-6-7-12(2)13(15)3/h5-10,14H,1,11H2,2-4H3/t14-/m0/s1
InChIKeyLYUYTBKFBFSYLC-AWEZNQCLSA-N
XLogP3.34
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.34
H-Bond Donors ≤ 50
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 [4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl prop-2-enoate?
The IUPAC name of [4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl prop-2-enoate (CID 171749273) is [4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl prop-2-enoate.
What is the SMILES notation for [4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl prop-2-enoate?
The canonical SMILES for [4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl prop-2-enoate is C=CC(=O)OCn1cnc([C@@H](C)c2cccc(C)c2C)c1.
What is the InChIKey of [4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl prop-2-enoate?
The InChIKey is LYUYTBKFBFSYLC-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-5-17(20)21-11-19-9-16(18-10-19)14(4)15-8-6-7-12(2)13(15)3/h5-10,14H,1,11H2,2-4H3/t14-/m0/s1.
What are the key properties of [4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl prop-2-enoate?
[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl prop-2-enoate has a molecular weight of 284.36 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl prop-2-enoate is sourced from PubChem (CID 171749273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).