[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate

C20H17ClN2O3 — CID 7734671

IUPAC[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
SMILESCc1ccc(C)c(C(=O)COC(=O)/C=C/c2c(Cl)nc3ccccn23)c1
InChIInChI=1S/C20H17ClN2O3/c1-13-6-7-14(2)15(11-13)17(24)12-26-19(25)9-8-16-20(21)22-18-5-3-4-10-23(16)18/h3-11H,12H2,1-2H3/b9-8+
InChIKeyLWNSDICXVBSPJZ-CMDGGOBGSA-N
MW368.82 g/mol
LogP4.04
Rot. Bonds5

About [2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate

[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate (PubChem CID 7734671) has the molecular formula C20H17ClN2O3 and a molecular weight of 368.82 g/mol. Its IUPAC name is [2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
PubChem CID7734671
Molecular FormulaC20H17ClN2O3
Molecular Weight368.82 g/mol
Exact Mass368.09
IUPAC Name[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
SMILESCc1ccc(C)c(C(=O)COC(=O)/C=C/c2c(Cl)nc3ccccn23)c1
InChIInChI=1S/C20H17ClN2O3/c1-13-6-7-14(2)15(11-13)17(24)12-26-19(25)9-8-16-20(21)22-18-5-3-4-10-23(16)18/h3-11H,12H2,1-2H3/b9-8+
InChIKeyLWNSDICXVBSPJZ-CMDGGOBGSA-N
XLogP4.04
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 54.04
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

[2-(3-methylanilino)-2-oxoethyl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 7735155
[2-(ethoxycarbonylamino)-2-oxoethyl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 7734837
[2-oxo-2-(propylamino)ethyl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 7734768
[2-(4-chloro-2-methylanilino)-2-oxoethyl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 7734542
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 7734796
(2-oxo-2-piperidin-1-ylethyl) (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 7735428
(2-chloroquinolin-3-yl)methyl (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 9456507
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 7734725
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 7735414
bis[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-but-2-enedioate
CID 46803606
[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849600
[2-(benzylamino)-2-oxoethyl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 7735237

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate?
The IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate (CID 7734671) is [2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate.
What is the SMILES notation for [2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate?
The canonical SMILES for [2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate is Cc1ccc(C)c(C(=O)COC(=O)/C=C/c2c(Cl)nc3ccccn23)c1.
What is the InChIKey of [2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate?
The InChIKey is LWNSDICXVBSPJZ-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H17ClN2O3/c1-13-6-7-14(2)15(11-13)17(24)12-26-19(25)9-8-16-20(21)22-18-5-3-4-10-23(16)18/h3-11H,12H2,1-2H3/b9-8+.
What are the key properties of [2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate?
[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate has a molecular weight of 368.82 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate is sourced from PubChem (CID 7734671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).