(E)-3-[2-(4-chloro-3-methylphenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid

C17H13ClN2O2 — CID 39195829

IUPAC(E)-3-[2-(4-chloro-3-methylphenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid
SMILESCc1cc(-c2nc3ccccn3c2/C=C/C(=O)O)ccc1Cl
InChIInChI=1S/C17H13ClN2O2/c1-11-10-12(5-6-13(11)18)17-14(7-8-16(21)22)20-9-3-2-4-15(20)19-17/h2-10H,1H3,(H,21,22)/b8-7+
InChIKeyZZDDEIVGHXXHIZ-BQYQJAHWSA-N
MW312.76 g/mol
LogP4.06
Rot. Bonds3

About (E)-3-[2-(4-chloro-3-methylphenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid

(E)-3-[2-(4-chloro-3-methylphenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid (PubChem CID 39195829) has the molecular formula C17H13ClN2O2 and a molecular weight of 312.76 g/mol. Its IUPAC name is (E)-3-[2-(4-chloro-3-methylphenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(4-chloro-3-methylphenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid
PubChem CID39195829
Molecular FormulaC17H13ClN2O2
Molecular Weight312.76 g/mol
Exact Mass312.07
IUPAC Name(E)-3-[2-(4-chloro-3-methylphenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid
SMILESCc1cc(-c2nc3ccccn3c2/C=C/C(=O)O)ccc1Cl
InChIInChI=1S/C17H13ClN2O2/c1-11-10-12(5-6-13(11)18)17-14(7-8-16(21)22)20-9-3-2-4-15(20)19-17/h2-10H,1H3,(H,21,22)/b8-7+
InChIKeyZZDDEIVGHXXHIZ-BQYQJAHWSA-N
XLogP4.06
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-(4-propan-2-ylphenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid
CID 39195818
(Z)-3-[2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid
CID 92908083
(E)-3-[2-(4-propoxyphenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid
CID 39195836
3-(chloromethyl)-2-(4-chloro-3-methylphenyl)imidazo[1,2-a]pyridine
CID 39132933
(E)-3-[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-1-(3-fluorophenyl)prop-2-en-1-one
CID 56965295
3-[2-(3-methylpyrazol-1-yl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid
CID 76944842
2-(4-chloro-3-methylphenyl)-6-methylimidazo[1,2-a]pyridine-3-carbaldehyde
CID 36688057
(E)-3-[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-1-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)prop-2-en-1-one
CID 146371485
2-(4-chloro-3-methylphenyl)-7-methylimidazo[1,2-a]pyridine-3-carboxylic acid
CID 93203858
(E)-3-[5-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid
CID 39195853
(E)-3-[7-methyl-2-(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid
CID 39195945
2-(3-chloro-4-methylphenyl)imidazo[1,2-a]pyridin-3-amine
CID 106818523

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(4-chloro-3-methylphenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(4-chloro-3-methylphenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid (CID 39195829) is (E)-3-[2-(4-chloro-3-methylphenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(4-chloro-3-methylphenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(4-chloro-3-methylphenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid is Cc1cc(-c2nc3ccccn3c2/C=C/C(=O)O)ccc1Cl.
What is the InChIKey of (E)-3-[2-(4-chloro-3-methylphenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid?
The InChIKey is ZZDDEIVGHXXHIZ-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H13ClN2O2/c1-11-10-12(5-6-13(11)18)17-14(7-8-16(21)22)20-9-3-2-4-15(20)19-17/h2-10H,1H3,(H,21,22)/b8-7+.
What are the key properties of (E)-3-[2-(4-chloro-3-methylphenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid?
(E)-3-[2-(4-chloro-3-methylphenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid has a molecular weight of 312.76 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(4-chloro-3-methylphenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid is sourced from PubChem (CID 39195829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).