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

C29H22ClF3N2O3 — CID 123553446

IUPAC3-[4-[2-[2-chloro-4-(trifluoromethoxy)phenyl]-2-cyclobutyl-1-imidazo[1,2-a]pyridin-6-ylethenyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(C(=C(c2ccc(OC(F)(F)F)cc2Cl)C2CCC2)c2ccc3nccn3c2)cc1
InChIInChI=1S/C29H22ClF3N2O3/c30-24-16-22(38-29(31,32)33)10-11-23(24)28(19-2-1-3-19)27(21-9-12-25-34-14-15-35(25)17-21)20-7-4-18(5-8-20)6-13-26(36)37/h4-17,19H,1-3H2,(H,36,37)
InChIKeyLOHROBAZQIOXKZ-UHFFFAOYSA-N
MW538.95 g/mol
LogP7.74
Rot. Bonds7

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

3-[4-[2-[2-chloro-4-(trifluoromethoxy)phenyl]-2-cyclobutyl-1-imidazo[1,2-a]pyridin-6-ylethenyl]phenyl]prop-2-enoic acid (PubChem CID 123553446) has the molecular formula C29H22ClF3N2O3 and a molecular weight of 538.95 g/mol. Its IUPAC name is 3-[4-[2-[2-chloro-4-(trifluoromethoxy)phenyl]-2-cyclobutyl-1-imidazo[1,2-a]pyridin-6-ylethenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[2-[2-chloro-4-(trifluoromethoxy)phenyl]-2-cyclobutyl-1-imidazo[1,2-a]pyridin-6-ylethenyl]phenyl]prop-2-enoic acid
PubChem CID123553446
Molecular FormulaC29H22ClF3N2O3
Molecular Weight538.95 g/mol
Exact Mass538.13
IUPAC Name3-[4-[2-[2-chloro-4-(trifluoromethoxy)phenyl]-2-cyclobutyl-1-imidazo[1,2-a]pyridin-6-ylethenyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(C(=C(c2ccc(OC(F)(F)F)cc2Cl)C2CCC2)c2ccc3nccn3c2)cc1
InChIInChI=1S/C29H22ClF3N2O3/c30-24-16-22(38-29(31,32)33)10-11-23(24)28(19-2-1-3-19)27(21-9-12-25-34-14-15-35(25)17-21)20-7-4-18(5-8-20)6-13-26(36)37/h4-17,19H,1-3H2,(H,36,37)
InChIKeyLOHROBAZQIOXKZ-UHFFFAOYSA-N
XLogP7.74
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.95
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[3-chloro-5-(trifluoromethoxy)-2-pyridinyl]-2-cyclobutyl-1-imidazo[1,2-a]pyridin-6-ylethenyl]phenyl]prop-2-enoic acid
CID 123596317
3-[4-[2-(2-chlorophenyl)-2-cyclobutyl-1-imidazo[1,2-a]pyridin-6-ylethenyl]phenyl]prop-2-enoic acid
CID 123785044
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)-1-(1,3-benzothiazol-5-yl)-2-(3-chloro-4-pyridinyl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid
CID 66806658
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-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid
CID 66793385
(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-(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
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-(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-5-(trifluoromethyl)-2-pyridinyl]-2-cyclobutyl-1-(4-morpholin-4-ylphenyl)ethenyl]phenyl]prop-2-enoic acid
CID 123170175

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[2-chloro-4-(trifluoromethoxy)phenyl]-2-cyclobutyl-1-imidazo[1,2-a]pyridin-6-ylethenyl]phenyl]prop-2-enoic acid?
The IUPAC name of 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) is 3-[4-[2-[2-chloro-4-(trifluoromethoxy)phenyl]-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-chloro-4-(trifluoromethoxy)phenyl]-2-cyclobutyl-1-imidazo[1,2-a]pyridin-6-ylethenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[2-[2-chloro-4-(trifluoromethoxy)phenyl]-2-cyclobutyl-1-imidazo[1,2-a]pyridin-6-ylethenyl]phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(C(=C(c2ccc(OC(F)(F)F)cc2Cl)C2CCC2)c2ccc3nccn3c2)cc1.
What is the InChIKey of 3-[4-[2-[2-chloro-4-(trifluoromethoxy)phenyl]-2-cyclobutyl-1-imidazo[1,2-a]pyridin-6-ylethenyl]phenyl]prop-2-enoic acid?
The InChIKey is LOHROBAZQIOXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClF3N2O3/c30-24-16-22(38-29(31,32)33)10-11-23(24)28(19-2-1-3-19)27(21-9-12-25-34-14-15-35(25)17-21)20-7-4-18(5-8-20)6-13-26(36)37/h4-17,19H,1-3H2,(H,36,37).
What are the key properties of 3-[4-[2-[2-chloro-4-(trifluoromethoxy)phenyl]-2-cyclobutyl-1-imidazo[1,2-a]pyridin-6-ylethenyl]phenyl]prop-2-enoic acid?
3-[4-[2-[2-chloro-4-(trifluoromethoxy)phenyl]-2-cyclobutyl-1-imidazo[1,2-a]pyridin-6-ylethenyl]phenyl]prop-2-enoic acid has a molecular weight of 538.95 g/mol, XLogP of 7.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[2-chloro-4-(trifluoromethoxy)phenyl]-2-cyclobutyl-1-imidazo[1,2-a]pyridin-6-ylethenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 123553446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).