3-[4-[2-(2-chlorophenyl)-2-cyclobutyl-1-imidazo[1,2-a]pyridin-6-ylethenyl]phenyl]prop-2-enoic acid

C28H23ClN2O2 — CID 123785044

IUPAC3-[4-[2-(2-chlorophenyl)-2-cyclobutyl-1-imidazo[1,2-a]pyridin-6-ylethenyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(C(=C(c2ccccc2Cl)C2CCC2)c2ccc3nccn3c2)cc1
InChIInChI=1S/C28H23ClN2O2/c29-24-7-2-1-6-23(24)28(20-4-3-5-20)27(22-13-14-25-30-16-17-31(25)18-22)21-11-8-19(9-12-21)10-15-26(32)33/h1-2,6-18,20H,3-5H2,(H,32,33)
InChIKeyVPTZLZIFJBTXGI-UHFFFAOYSA-N
MW454.96 g/mol
LogP6.84
Rot. Bonds6

About 3-[4-[2-(2-chlorophenyl)-2-cyclobutyl-1-imidazo[1,2-a]pyridin-6-ylethenyl]phenyl]prop-2-enoic acid

3-[4-[2-(2-chlorophenyl)-2-cyclobutyl-1-imidazo[1,2-a]pyridin-6-ylethenyl]phenyl]prop-2-enoic acid (PubChem CID 123785044) has the molecular formula C28H23ClN2O2 and a molecular weight of 454.96 g/mol. Its IUPAC name is 3-[4-[2-(2-chlorophenyl)-2-cyclobutyl-1-imidazo[1,2-a]pyridin-6-ylethenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[2-(2-chlorophenyl)-2-cyclobutyl-1-imidazo[1,2-a]pyridin-6-ylethenyl]phenyl]prop-2-enoic acid
PubChem CID123785044
Molecular FormulaC28H23ClN2O2
Molecular Weight454.96 g/mol
Exact Mass454.14
IUPAC Name3-[4-[2-(2-chlorophenyl)-2-cyclobutyl-1-imidazo[1,2-a]pyridin-6-ylethenyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(C(=C(c2ccccc2Cl)C2CCC2)c2ccc3nccn3c2)cc1
InChIInChI=1S/C28H23ClN2O2/c29-24-7-2-1-6-23(24)28(20-4-3-5-20)27(22-13-14-25-30-16-17-31(25)18-22)21-11-8-19(9-12-21)10-15-26(32)33/h1-2,6-18,20H,3-5H2,(H,32,33)
InChIKeyVPTZLZIFJBTXGI-UHFFFAOYSA-N
XLogP6.84
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.96
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[2-[2-chloro-4-(trifluoromethoxy)phenyl]-2-cyclobutyl-1-imidazo[1,2-a]pyridin-6-ylethenyl]phenyl]prop-2-enoic acid
CID 123553446
3-[4-[2-[3-chloro-5-(trifluoromethoxy)-2-pyridinyl]-2-cyclobutyl-1-imidazo[1,2-a]pyridin-6-ylethenyl]phenyl]prop-2-enoic acid
CID 123596317
(E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-(3-chloro-4-pyridinyl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid
CID 66806658
3-[4-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(5-cyanoimidazo[1,2-a]pyridin-6-yl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid
CID 123237494
(E)-3-[4-[(E)-2-(3-chloro-2-pyridinyl)-2-cyclobutyl-1-(2-oxo-3H-1-benzothiophen-5-yl)ethenyl]phenyl]prop-2-enoic acid
CID 158621483
3-[4-[2-(3-chloro-4-pyridinyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid
CID 66803124
(E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-[2-chloro-4-(hydroxymethyl)phenyl]-2-cyclobutylethenyl]phenyl]prop-2-enoic acid
CID 71746462
(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]ethenyl]phenyl]prop-2-enoic acid
CID 86270613
3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid
CID 66793385
3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-[4-(1,3-thiazol-5-yl)phenyl]ethenyl]phenyl]prop-2-enoic acid
CID 123139458
3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(7-hydroxy-1-benzofuran-3-yl)ethenyl]phenyl]prop-2-enoic acid
CID 123656590
(E)-3-[4-[(E)-2-cyclobutyl-2-phenyl-1-[4-(1H-pyrazol-4-yl)phenyl]ethenyl]phenyl]prop-2-enoic acid
CID 78425809

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2-chlorophenyl)-2-cyclobutyl-1-imidazo[1,2-a]pyridin-6-ylethenyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[2-(2-chlorophenyl)-2-cyclobutyl-1-imidazo[1,2-a]pyridin-6-ylethenyl]phenyl]prop-2-enoic acid (CID 123785044) is 3-[4-[2-(2-chlorophenyl)-2-cyclobutyl-1-imidazo[1,2-a]pyridin-6-ylethenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[2-(2-chlorophenyl)-2-cyclobutyl-1-imidazo[1,2-a]pyridin-6-ylethenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[2-(2-chlorophenyl)-2-cyclobutyl-1-imidazo[1,2-a]pyridin-6-ylethenyl]phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(C(=C(c2ccccc2Cl)C2CCC2)c2ccc3nccn3c2)cc1.
What is the InChIKey of 3-[4-[2-(2-chlorophenyl)-2-cyclobutyl-1-imidazo[1,2-a]pyridin-6-ylethenyl]phenyl]prop-2-enoic acid?
The InChIKey is VPTZLZIFJBTXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN2O2/c29-24-7-2-1-6-23(24)28(20-4-3-5-20)27(22-13-14-25-30-16-17-31(25)18-22)21-11-8-19(9-12-21)10-15-26(32)33/h1-2,6-18,20H,3-5H2,(H,32,33).
What are the key properties of 3-[4-[2-(2-chlorophenyl)-2-cyclobutyl-1-imidazo[1,2-a]pyridin-6-ylethenyl]phenyl]prop-2-enoic acid?
3-[4-[2-(2-chlorophenyl)-2-cyclobutyl-1-imidazo[1,2-a]pyridin-6-ylethenyl]phenyl]prop-2-enoic acid has a molecular weight of 454.96 g/mol, XLogP of 6.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2-chlorophenyl)-2-cyclobutyl-1-imidazo[1,2-a]pyridin-6-ylethenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 123785044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).