(4-nitrophenyl)methyl (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate

C17H12ClN3O4 — CID 7735083

IUPAC(4-nitrophenyl)methyl (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
SMILESO=C(/C=C/c1c(Cl)nc2ccccn12)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H12ClN3O4/c18-17-14(20-10-2-1-3-15(20)19-17)8-9-16(22)25-11-12-4-6-13(7-5-12)21(23)24/h1-10H,11H2/b9-8+
InChIKeyNBJVRQMHODDAHU-CMDGGOBGSA-N
MW357.75 g/mol
LogP3.65
Rot. Bonds5

About (4-nitrophenyl)methyl (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate

(4-nitrophenyl)methyl (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate (PubChem CID 7735083) has the molecular formula C17H12ClN3O4 and a molecular weight of 357.75 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
PubChem CID7735083
Molecular FormulaC17H12ClN3O4
Molecular Weight357.75 g/mol
Exact Mass357.05
IUPAC Name(4-nitrophenyl)methyl (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
SMILESO=C(/C=C/c1c(Cl)nc2ccccn12)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H12ClN3O4/c18-17-14(20-10-2-1-3-15(20)19-17)8-9-16(22)25-11-12-4-6-13(7-5-12)21(23)24/h1-10H,11H2/b9-8+
InChIKeyNBJVRQMHODDAHU-CMDGGOBGSA-N
XLogP3.65
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.75
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]oxymethyl]furan-2-carboxylate
CID 7734854
(2-chloroquinolin-3-yl)methyl (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 9456507
(2-ethoxyphenyl)methyl (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 7735447
(2-oxo-2-piperidin-1-ylethyl) (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 7735428
[2-oxo-2-(propylamino)ethyl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 7734768
[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 9456514
[2-(ethoxycarbonylamino)-2-oxoethyl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 7734837
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 7735414
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 7734725
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 7734995
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 7734890
[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 8882864

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate?
The IUPAC name of (4-nitrophenyl)methyl (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate (CID 7735083) is (4-nitrophenyl)methyl (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate.
What is the SMILES notation for (4-nitrophenyl)methyl (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate?
The canonical SMILES for (4-nitrophenyl)methyl (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate is O=C(/C=C/c1c(Cl)nc2ccccn12)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate?
The InChIKey is NBJVRQMHODDAHU-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H12ClN3O4/c18-17-14(20-10-2-1-3-15(20)19-17)8-9-16(22)25-11-12-4-6-13(7-5-12)21(23)24/h1-10H,11H2/b9-8+.
What are the key properties of (4-nitrophenyl)methyl (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate?
(4-nitrophenyl)methyl (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate has a molecular weight of 357.75 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate is sourced from PubChem (CID 7735083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).