3-[6-bromo-2-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid

C18H15BrN2O4 — CID 2756936

IUPAC3-[6-bromo-2-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid
SMILESCOc1ccc(-c2nc3ccc(Br)cn3c2C=CC(=O)O)cc1OC
InChIInChI=1S/C18H15BrN2O4/c1-24-14-6-3-11(9-15(14)25-2)18-13(5-8-17(22)23)21-10-12(19)4-7-16(21)20-18/h3-10H,1-2H3,(H,22,23)
InChIKeyBOBHERDODOVUMF-UHFFFAOYSA-N
MW403.23 g/mol
LogP3.88
Rot. Bonds5

About 3-[6-bromo-2-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid

3-[6-bromo-2-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid (PubChem CID 2756936) has the molecular formula C18H15BrN2O4 and a molecular weight of 403.23 g/mol. Its IUPAC name is 3-[6-bromo-2-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[6-bromo-2-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid
PubChem CID2756936
Molecular FormulaC18H15BrN2O4
Molecular Weight403.23 g/mol
Exact Mass402.02
IUPAC Name3-[6-bromo-2-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid
SMILESCOc1ccc(-c2nc3ccc(Br)cn3c2C=CC(=O)O)cc1OC
InChIInChI=1S/C18H15BrN2O4/c1-24-14-6-3-11(9-15(14)25-2)18-13(5-8-17(22)23)21-10-12(19)4-7-16(21)20-18/h3-10H,1-2H3,(H,22,23)
InChIKeyBOBHERDODOVUMF-UHFFFAOYSA-N
XLogP3.88
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.23
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[6-bromo-2-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid
CID 92908070
3-[6-bromo-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid
CID 2757080
(E)-3-[6-bromo-2-(4-phenylphenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoate
CID 7023691
(E)-3-[2-(3,4-dimethoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]prop-2-enoate
CID 7023668
(E)-3-[6-chloro-2-(2-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid
CID 39196008
4-bromo-N-[2-(3,4-dimethoxyphenyl)-6-methylimidazo[1,2-a]pyridin-3-yl]benzamide
CID 42693813
[4-[6-bromo-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 4-methoxybenzoate
CID 4521142
[4-[6-bromo-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 2-fluorobenzoate
CID 42658934
ethyl 2-[[6-bromo-2-[3-methoxy-4-(2-phenylmethoxyacetyl)oxyphenyl]imidazo[1,2-a]pyridin-3-yl]amino]acetate
CID 42742881
(E)-3-[6-(4-methoxy-3-methylphenyl)-3-methylimidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
CID 39196340
(E)-3-[6-chloro-2-(3-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoate
CID 7023768
6-chloro-3-(chloromethyl)-2-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridine
CID 39133106

Frequently Asked Questions

What is the IUPAC name of 3-[6-bromo-2-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[6-bromo-2-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid (CID 2756936) is 3-[6-bromo-2-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[6-bromo-2-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[6-bromo-2-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid is COc1ccc(-c2nc3ccc(Br)cn3c2C=CC(=O)O)cc1OC.
What is the InChIKey of 3-[6-bromo-2-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid?
The InChIKey is BOBHERDODOVUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O4/c1-24-14-6-3-11(9-15(14)25-2)18-13(5-8-17(22)23)21-10-12(19)4-7-16(21)20-18/h3-10H,1-2H3,(H,22,23).
What are the key properties of 3-[6-bromo-2-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid?
3-[6-bromo-2-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid has a molecular weight of 403.23 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-bromo-2-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid is sourced from PubChem (CID 2756936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).