2-chloro-4-[3-[(E)-2-(2-chloro-5-oxo-6,7-dihydrocyclopenta[b]pyridin-6-yl)ethenyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile

C25H24Cl2N2O2 — CID 166981390

IUPAC2-chloro-4-[3-[(E)-2-(2-chloro-5-oxo-6,7-dihydrocyclopenta[b]pyridin-6-yl)ethenyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile
SMILESCC1(C)C(/C=C/C2Cc3nc(Cl)ccc3C2=O)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C25H24Cl2N2O2/c1-24(2)20(9-6-14-11-19-17(22(14)30)8-10-21(27)29-19)25(3,4)23(24)31-16-7-5-15(13-28)18(26)12-16/h5-10,12,14,20,23H,11H2,1-4H3/b9-6+
InChIKeyJYCZDVCOKVZQHA-RMKNXTFCSA-N
MW455.39 g/mol
LogP6.30
Rot. Bonds4

About 2-chloro-4-[3-[(E)-2-(2-chloro-5-oxo-6,7-dihydrocyclopenta[b]pyridin-6-yl)ethenyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile

2-chloro-4-[3-[(E)-2-(2-chloro-5-oxo-6,7-dihydrocyclopenta[b]pyridin-6-yl)ethenyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile (PubChem CID 166981390) has the molecular formula C25H24Cl2N2O2 and a molecular weight of 455.39 g/mol. Its IUPAC name is 2-chloro-4-[3-[(E)-2-(2-chloro-5-oxo-6,7-dihydrocyclopenta[b]pyridin-6-yl)ethenyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile.

Molecular Properties

Compound Name2-chloro-4-[3-[(E)-2-(2-chloro-5-oxo-6,7-dihydrocyclopenta[b]pyridin-6-yl)ethenyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile
PubChem CID166981390
Molecular FormulaC25H24Cl2N2O2
Molecular Weight455.39 g/mol
Exact Mass454.12
IUPAC Name2-chloro-4-[3-[(E)-2-(2-chloro-5-oxo-6,7-dihydrocyclopenta[b]pyridin-6-yl)ethenyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile
SMILESCC1(C)C(/C=C/C2Cc3nc(Cl)ccc3C2=O)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C25H24Cl2N2O2/c1-24(2)20(9-6-14-11-19-17(22(14)30)8-10-21(27)29-19)25(3,4)23(24)31-16-7-5-15(13-28)18(26)12-16/h5-10,12,14,20,23H,11H2,1-4H3/b9-6+
InChIKeyJYCZDVCOKVZQHA-RMKNXTFCSA-N
XLogP6.30
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.39
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-[(E)-2-(2-chloro-5-oxo-6,7-dihydrocyclopenta[b]pyridin-6-yl)ethenyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile?
The IUPAC name of 2-chloro-4-[3-[(E)-2-(2-chloro-5-oxo-6,7-dihydrocyclopenta[b]pyridin-6-yl)ethenyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile (CID 166981390) is 2-chloro-4-[3-[(E)-2-(2-chloro-5-oxo-6,7-dihydrocyclopenta[b]pyridin-6-yl)ethenyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile.
What is the SMILES notation for 2-chloro-4-[3-[(E)-2-(2-chloro-5-oxo-6,7-dihydrocyclopenta[b]pyridin-6-yl)ethenyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile?
The canonical SMILES for 2-chloro-4-[3-[(E)-2-(2-chloro-5-oxo-6,7-dihydrocyclopenta[b]pyridin-6-yl)ethenyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile is CC1(C)C(/C=C/C2Cc3nc(Cl)ccc3C2=O)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[3-[(E)-2-(2-chloro-5-oxo-6,7-dihydrocyclopenta[b]pyridin-6-yl)ethenyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile?
The InChIKey is JYCZDVCOKVZQHA-RMKNXTFCSA-N. The full InChI is InChI=1S/C25H24Cl2N2O2/c1-24(2)20(9-6-14-11-19-17(22(14)30)8-10-21(27)29-19)25(3,4)23(24)31-16-7-5-15(13-28)18(26)12-16/h5-10,12,14,20,23H,11H2,1-4H3/b9-6+.
What are the key properties of 2-chloro-4-[3-[(E)-2-(2-chloro-5-oxo-6,7-dihydrocyclopenta[b]pyridin-6-yl)ethenyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile?
2-chloro-4-[3-[(E)-2-(2-chloro-5-oxo-6,7-dihydrocyclopenta[b]pyridin-6-yl)ethenyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile has a molecular weight of 455.39 g/mol, XLogP of 6.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-[(E)-2-(2-chloro-5-oxo-6,7-dihydrocyclopenta[b]pyridin-6-yl)ethenyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile is sourced from PubChem (CID 166981390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).