methyl (E)-3-[(1-methylimidazol-2-yl)-phenylmethoxy]prop-2-enoate

C15H16N2O3 — CID 46193535

IUPACmethyl (E)-3-[(1-methylimidazol-2-yl)-phenylmethoxy]prop-2-enoate
SMILESCOC(=O)/C=C/OC(c1ccccc1)c1nccn1C
InChIInChI=1S/C15H16N2O3/c1-17-10-9-16-15(17)14(12-6-4-3-5-7-12)20-11-8-13(18)19-2/h3-11,14H,1-2H3/b11-8+
InChIKeyNMCFYXQHZRXYMH-DHZHZOJOSA-N
MW272.30 g/mol
LogP2.21
Rot. Bonds5

About methyl (E)-3-[(1-methylimidazol-2-yl)-phenylmethoxy]prop-2-enoate

methyl (E)-3-[(1-methylimidazol-2-yl)-phenylmethoxy]prop-2-enoate (PubChem CID 46193535) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is methyl (E)-3-[(1-methylimidazol-2-yl)-phenylmethoxy]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(1-methylimidazol-2-yl)-phenylmethoxy]prop-2-enoate
PubChem CID46193535
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Namemethyl (E)-3-[(1-methylimidazol-2-yl)-phenylmethoxy]prop-2-enoate
SMILESCOC(=O)/C=C/OC(c1ccccc1)c1nccn1C
InChIInChI=1S/C15H16N2O3/c1-17-10-9-16-15(17)14(12-6-4-3-5-7-12)20-11-8-13(18)19-2/h3-11,14H,1-2H3/b11-8+
InChIKeyNMCFYXQHZRXYMH-DHZHZOJOSA-N
XLogP2.21
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(1-methylimidazol-2-yl)-phenylmethyl] acetate
CID 20614420
triethyl-[(1-methylimidazol-2-yl)-phenylmethoxy]silane
CID 102165928
(E)-3-(3,5-dimethoxyphenyl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]prop-2-enamide
CID 24523288
N-[(1-methylimidazol-2-yl)-phenylmethyl]aniline
CID 12062920
(E)-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-phenylprop-2-enamide
CID 18283783
N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-2-phenylsulfanylacetamide
CID 40809503
N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-phenylacetamide
CID 40720270
3-(3-methoxyphenyl)-3-(1-methylimidazol-2-yl)propanoic acid
CID 82484426
1-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-[(1S)-1-phenylethyl]urea
CID 36515644
1-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-[(1R)-1-phenylethyl]urea
CID 36515652
2-methylpropyl N-[(1-methylimidazol-2-yl)-phenylmethyl]carbamate
CID 110429248
2-hydroxyethyl N-[(1-methylimidazol-2-yl)-phenylmethyl]carbamate
CID 79349483

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(1-methylimidazol-2-yl)-phenylmethoxy]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(1-methylimidazol-2-yl)-phenylmethoxy]prop-2-enoate (CID 46193535) is methyl (E)-3-[(1-methylimidazol-2-yl)-phenylmethoxy]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(1-methylimidazol-2-yl)-phenylmethoxy]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(1-methylimidazol-2-yl)-phenylmethoxy]prop-2-enoate is COC(=O)/C=C/OC(c1ccccc1)c1nccn1C.
What is the InChIKey of methyl (E)-3-[(1-methylimidazol-2-yl)-phenylmethoxy]prop-2-enoate?
The InChIKey is NMCFYXQHZRXYMH-DHZHZOJOSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-17-10-9-16-15(17)14(12-6-4-3-5-7-12)20-11-8-13(18)19-2/h3-11,14H,1-2H3/b11-8+.
What are the key properties of methyl (E)-3-[(1-methylimidazol-2-yl)-phenylmethoxy]prop-2-enoate?
methyl (E)-3-[(1-methylimidazol-2-yl)-phenylmethoxy]prop-2-enoate has a molecular weight of 272.30 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(1-methylimidazol-2-yl)-phenylmethoxy]prop-2-enoate is sourced from PubChem (CID 46193535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).