ethyl 3-[3-(imidazol-1-ylmethyl)phenyl]prop-2-enoate

C15H16N2O2 — CID 54081431

IUPACethyl 3-[3-(imidazol-1-ylmethyl)phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cccc(Cn2ccnc2)c1
InChIInChI=1S/C15H16N2O2/c1-2-19-15(18)7-6-13-4-3-5-14(10-13)11-17-9-8-16-12-17/h3-10,12H,2,11H2,1H3
InChIKeyMNJZFKDCCDOKLQ-UHFFFAOYSA-N
MW256.31 g/mol
LogP2.51
Rot. Bonds5

About ethyl 3-[3-(imidazol-1-ylmethyl)phenyl]prop-2-enoate

ethyl 3-[3-(imidazol-1-ylmethyl)phenyl]prop-2-enoate (PubChem CID 54081431) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is ethyl 3-[3-(imidazol-1-ylmethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[3-(imidazol-1-ylmethyl)phenyl]prop-2-enoate
PubChem CID54081431
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC Nameethyl 3-[3-(imidazol-1-ylmethyl)phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cccc(Cn2ccnc2)c1
InChIInChI=1S/C15H16N2O2/c1-2-19-15(18)7-6-13-4-3-5-14(10-13)11-17-9-8-16-12-17/h3-10,12H,2,11H2,1H3
InChIKeyMNJZFKDCCDOKLQ-UHFFFAOYSA-N
XLogP2.51
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 52.51
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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Related Compounds

sodium;ethyl acetate;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid
CID 174699094
(E)-but-2-enedioic acid;ethyl 2-[3-(imidazol-1-ylmethyl)phenoxy]acetate
CID 70478495
3-(imidazol-1-ylmethyl)benzaldehyde
CID 10397537
ethyl 2-[2-[2-[[3-(imidazol-1-ylmethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625158
ethyl (E)-3-(3-formylphenyl)prop-2-enoate
CID 11310219
ethyl (Z)-3-(3-bromophenyl)prop-2-enoate
CID 124561754
ethyl N-[3-[[3-(imidazol-1-ylmethyl)phenyl]methylamino]-3-oxopropyl]carbamate
CID 55683728
3-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
CID 10489084
ethyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 5373781
sodium;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid
CID 173012997
methyl 3-[3-(imidazol-1-ylmethyl)-2-methyl-5-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]indol-1-yl]propanoate
CID 86752486
ethyl (E)-3-[4-(imidazole-1-carbonylamino)phenyl]prop-2-enoate
CID 81252099

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(imidazol-1-ylmethyl)phenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[3-(imidazol-1-ylmethyl)phenyl]prop-2-enoate (CID 54081431) is ethyl 3-[3-(imidazol-1-ylmethyl)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[3-(imidazol-1-ylmethyl)phenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[3-(imidazol-1-ylmethyl)phenyl]prop-2-enoate is CCOC(=O)C=Cc1cccc(Cn2ccnc2)c1.
What is the InChIKey of ethyl 3-[3-(imidazol-1-ylmethyl)phenyl]prop-2-enoate?
The InChIKey is MNJZFKDCCDOKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-2-19-15(18)7-6-13-4-3-5-14(10-13)11-17-9-8-16-12-17/h3-10,12H,2,11H2,1H3.
What are the key properties of ethyl 3-[3-(imidazol-1-ylmethyl)phenyl]prop-2-enoate?
ethyl 3-[3-(imidazol-1-ylmethyl)phenyl]prop-2-enoate has a molecular weight of 256.31 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(imidazol-1-ylmethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 54081431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).