methyl 3-[1-(3-phenylprop-2-enyl)imidazol-4-yl]prop-2-enoate

C16H16N2O2 — CID 54161793

IUPACmethyl 3-[1-(3-phenylprop-2-enyl)imidazol-4-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1cn(CC=Cc2ccccc2)cn1
InChIInChI=1S/C16H16N2O2/c1-20-16(19)10-9-15-12-18(13-17-15)11-5-8-14-6-3-2-4-7-14/h2-10,12-13H,11H2,1H3
InChIKeyOOYBDONGOMPJMQ-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.78
Rot. Bonds5

About methyl 3-[1-(3-phenylprop-2-enyl)imidazol-4-yl]prop-2-enoate

methyl 3-[1-(3-phenylprop-2-enyl)imidazol-4-yl]prop-2-enoate (PubChem CID 54161793) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is methyl 3-[1-(3-phenylprop-2-enyl)imidazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[1-(3-phenylprop-2-enyl)imidazol-4-yl]prop-2-enoate
PubChem CID54161793
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Namemethyl 3-[1-(3-phenylprop-2-enyl)imidazol-4-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1cn(CC=Cc2ccccc2)cn1
InChIInChI=1S/C16H16N2O2/c1-20-16(19)10-9-15-12-18(13-17-15)11-5-8-14-6-3-2-4-7-14/h2-10,12-13H,11H2,1H3
InChIKeyOOYBDONGOMPJMQ-UHFFFAOYSA-N
XLogP2.78
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.78
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 methyl 3-[1-(3-phenylprop-2-enyl)imidazol-4-yl]prop-2-enoate?
The IUPAC name of methyl 3-[1-(3-phenylprop-2-enyl)imidazol-4-yl]prop-2-enoate (CID 54161793) is methyl 3-[1-(3-phenylprop-2-enyl)imidazol-4-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-[1-(3-phenylprop-2-enyl)imidazol-4-yl]prop-2-enoate?
The canonical SMILES for methyl 3-[1-(3-phenylprop-2-enyl)imidazol-4-yl]prop-2-enoate is COC(=O)C=Cc1cn(CC=Cc2ccccc2)cn1.
What is the InChIKey of methyl 3-[1-(3-phenylprop-2-enyl)imidazol-4-yl]prop-2-enoate?
The InChIKey is OOYBDONGOMPJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-20-16(19)10-9-15-12-18(13-17-15)11-5-8-14-6-3-2-4-7-14/h2-10,12-13H,11H2,1H3.
What are the key properties of methyl 3-[1-(3-phenylprop-2-enyl)imidazol-4-yl]prop-2-enoate?
methyl 3-[1-(3-phenylprop-2-enyl)imidazol-4-yl]prop-2-enoate has a molecular weight of 268.32 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(3-phenylprop-2-enyl)imidazol-4-yl]prop-2-enoate is sourced from PubChem (CID 54161793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).