methyl (E)-2-(imidazol-1-ylmethyl)-3-(4-methoxyphenyl)prop-2-enoate

C15H16N2O3 — CID 102231690

IUPACmethyl (E)-2-(imidazol-1-ylmethyl)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccc(OC)cc1)Cn1ccnc1
InChIInChI=1S/C15H16N2O3/c1-19-14-5-3-12(4-6-14)9-13(15(18)20-2)10-17-8-7-16-11-17/h3-9,11H,10H2,1-2H3/b13-9+
InChIKeyMGNPOCHCFSKUQY-UKTHLTGXSA-N
MW272.30 g/mol
LogP2.15
Rot. Bonds5

About methyl (E)-2-(imidazol-1-ylmethyl)-3-(4-methoxyphenyl)prop-2-enoate

methyl (E)-2-(imidazol-1-ylmethyl)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 102231690) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is methyl (E)-2-(imidazol-1-ylmethyl)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(imidazol-1-ylmethyl)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID102231690
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Namemethyl (E)-2-(imidazol-1-ylmethyl)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccc(OC)cc1)Cn1ccnc1
InChIInChI=1S/C15H16N2O3/c1-19-14-5-3-12(4-6-14)9-13(15(18)20-2)10-17-8-7-16-11-17/h3-9,11H,10H2,1-2H3/b13-9+
InChIKeyMGNPOCHCFSKUQY-UKTHLTGXSA-N
XLogP2.15
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 ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2E)-2-[(4-methoxyphenyl)methylidene]-4-oxopentanoate
CID 16664758
N-[bis(4-methoxyphenyl)methyl]-2-imidazol-1-ylacetamide
CID 17473230
benzene;2-cyano-N-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 73202237
methyl (E)-2-[(methoxycarbonylamino)methyl]-3-(4-methoxyphenyl)prop-2-enoate
CID 102356904
methyl (Z)-3-(4-methoxyphenyl)-2-(trifluoromethylsulfanylmethyl)prop-2-enoate
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(E)-N-(4-imidazol-1-ylbutyl)-3-(6-methoxynaphthalen-2-yl)prop-2-enamide
CID 166204567
methyl (Z)-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-(4-methoxyphenyl)prop-2-enoate
CID 90670342
1-[7-(4-methoxyphenyl)hept-6-enyl]imidazole;hydrochloride
CID 67808921
1-(2-hydroxy-5-methoxyphenyl)-2-imidazol-1-ylethanone
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4-imidazol-1-yl-N-[(4-methoxyphenyl)methyl]butan-1-amine
CID 61069437
N-(3-imidazol-1-ylpropyl)-4-methoxybenzamide;hydrochloride
CID 6603491
N-[3-(3-imidazol-1-ylpropylamino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methoxybenzamide
CID 3118594

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-(imidazol-1-ylmethyl)-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of methyl (E)-2-(imidazol-1-ylmethyl)-3-(4-methoxyphenyl)prop-2-enoate (CID 102231690) is methyl (E)-2-(imidazol-1-ylmethyl)-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-2-(imidazol-1-ylmethyl)-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-2-(imidazol-1-ylmethyl)-3-(4-methoxyphenyl)prop-2-enoate is COC(=O)/C(=C/c1ccc(OC)cc1)Cn1ccnc1.
What is the InChIKey of methyl (E)-2-(imidazol-1-ylmethyl)-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is MGNPOCHCFSKUQY-UKTHLTGXSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-19-14-5-3-12(4-6-14)9-13(15(18)20-2)10-17-8-7-16-11-17/h3-9,11H,10H2,1-2H3/b13-9+.
What are the key properties of methyl (E)-2-(imidazol-1-ylmethyl)-3-(4-methoxyphenyl)prop-2-enoate?
methyl (E)-2-(imidazol-1-ylmethyl)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 272.30 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(imidazol-1-ylmethyl)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 102231690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).