(E)-3-[2-[(3-ethyl-2-oxoimidazol-1-yl)methyl]phenyl]prop-2-enoic acid

C15H16N2O3 — CID 80583194

IUPAC(E)-3-[2-[(3-ethyl-2-oxoimidazol-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESCCn1ccn(Cc2ccccc2/C=C/C(=O)O)c1=O
InChIInChI=1S/C15H16N2O3/c1-2-16-9-10-17(15(16)20)11-13-6-4-3-5-12(13)7-8-14(18)19/h3-10H,2,11H2,1H3,(H,18,19)/b8-7+
InChIKeyIYTPYAFGNOJSLD-BQYQJAHWSA-N
MW272.30 g/mol
LogP1.82
Rot. Bonds5

About (E)-3-[2-[(3-ethyl-2-oxoimidazol-1-yl)methyl]phenyl]prop-2-enoic acid

(E)-3-[2-[(3-ethyl-2-oxoimidazol-1-yl)methyl]phenyl]prop-2-enoic acid (PubChem CID 80583194) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is (E)-3-[2-[(3-ethyl-2-oxoimidazol-1-yl)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[(3-ethyl-2-oxoimidazol-1-yl)methyl]phenyl]prop-2-enoic acid
PubChem CID80583194
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name(E)-3-[2-[(3-ethyl-2-oxoimidazol-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESCCn1ccn(Cc2ccccc2/C=C/C(=O)O)c1=O
InChIInChI=1S/C15H16N2O3/c1-2-16-9-10-17(15(16)20)11-13-6-4-3-5-12(13)7-8-14(18)19/h3-10H,2,11H2,1H3,(H,18,19)/b8-7+
InChIKeyIYTPYAFGNOJSLD-BQYQJAHWSA-N
XLogP1.82
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-ethylphenyl)prop-2-enoic acid
CID 6198622
3-[2-[(3-methylpyrazol-1-yl)methyl]phenyl]prop-2-enoic acid
CID 77037681
3-[2-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 78945067
(E)-3-[2-(diethylaminomethyl)phenyl]prop-2-enoic acid
CID 94233008
1-[(2-chlorophenyl)methyl]-3-ethylimidazol-2-one
CID 116624300
3-[2-[(4-methyl-2,3-dioxopiperazin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76980914
3-[2-(bromomethyl)phenyl]prop-2-enoic acid
CID 54011364
(E)-3-[2-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 115966742
3-[2-[(5-methylpyrazol-1-yl)methyl]phenyl]prop-2-enoic acid
CID 77037595
(E)-3-[2-[(dimethylamino)methyl]phenyl]prop-2-enoic acid
CID 82239064
(E)-3-[2-[(2-oxo-3-propylimidazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 80583215
3-[2-[(4-methylazepan-1-yl)methyl]phenyl]prop-2-enoic acid
CID 77002011

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(3-ethyl-2-oxoimidazol-1-yl)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[(3-ethyl-2-oxoimidazol-1-yl)methyl]phenyl]prop-2-enoic acid (CID 80583194) is (E)-3-[2-[(3-ethyl-2-oxoimidazol-1-yl)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[(3-ethyl-2-oxoimidazol-1-yl)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[(3-ethyl-2-oxoimidazol-1-yl)methyl]phenyl]prop-2-enoic acid is CCn1ccn(Cc2ccccc2/C=C/C(=O)O)c1=O.
What is the InChIKey of (E)-3-[2-[(3-ethyl-2-oxoimidazol-1-yl)methyl]phenyl]prop-2-enoic acid?
The InChIKey is IYTPYAFGNOJSLD-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-2-16-9-10-17(15(16)20)11-13-6-4-3-5-12(13)7-8-14(18)19/h3-10H,2,11H2,1H3,(H,18,19)/b8-7+.
What are the key properties of (E)-3-[2-[(3-ethyl-2-oxoimidazol-1-yl)methyl]phenyl]prop-2-enoic acid?
(E)-3-[2-[(3-ethyl-2-oxoimidazol-1-yl)methyl]phenyl]prop-2-enoic acid has a molecular weight of 272.30 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(3-ethyl-2-oxoimidazol-1-yl)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 80583194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).