1-[1-(6-chloro-2-pyridinyl)cyclobutyl]-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one

C24H23ClN2O — CID 58267082

IUPAC1-[1-(6-chloro-2-pyridinyl)cyclobutyl]-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one
SMILESCc1cc(-c2ccc(CC(=O)CC3(c4cccc(Cl)n4)CCC3)cc2)ccn1
InChIInChI=1S/C24H23ClN2O/c1-17-14-20(10-13-26-17)19-8-6-18(7-9-19)15-21(28)16-24(11-3-12-24)22-4-2-5-23(25)27-22/h2,4-10,13-14H,3,11-12,15-16H2,1H3
InChIKeyYBNONFIRMSONSF-UHFFFAOYSA-N
MW390.91 g/mol
LogP5.73
Rot. Bonds6

About 1-[1-(6-chloro-2-pyridinyl)cyclobutyl]-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one

1-[1-(6-chloro-2-pyridinyl)cyclobutyl]-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one (PubChem CID 58267082) has the molecular formula C24H23ClN2O and a molecular weight of 390.91 g/mol. Its IUPAC name is 1-[1-(6-chloro-2-pyridinyl)cyclobutyl]-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[1-(6-chloro-2-pyridinyl)cyclobutyl]-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one
PubChem CID58267082
Molecular FormulaC24H23ClN2O
Molecular Weight390.91 g/mol
Exact Mass390.15
IUPAC Name1-[1-(6-chloro-2-pyridinyl)cyclobutyl]-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one
SMILESCc1cc(-c2ccc(CC(=O)CC3(c4cccc(Cl)n4)CCC3)cc2)ccn1
InChIInChI=1S/C24H23ClN2O/c1-17-14-20(10-13-26-17)19-8-6-18(7-9-19)15-21(28)16-24(11-3-12-24)22-4-2-5-23(25)27-22/h2,4-10,13-14H,3,11-12,15-16H2,1H3
InChIKeyYBNONFIRMSONSF-UHFFFAOYSA-N
XLogP5.73
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.91
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(6-chloro-2-pyridinyl)cyclobutyl]-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one?
The IUPAC name of 1-[1-(6-chloro-2-pyridinyl)cyclobutyl]-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one (CID 58267082) is 1-[1-(6-chloro-2-pyridinyl)cyclobutyl]-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one.
What is the SMILES notation for 1-[1-(6-chloro-2-pyridinyl)cyclobutyl]-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one?
The canonical SMILES for 1-[1-(6-chloro-2-pyridinyl)cyclobutyl]-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one is Cc1cc(-c2ccc(CC(=O)CC3(c4cccc(Cl)n4)CCC3)cc2)ccn1.
What is the InChIKey of 1-[1-(6-chloro-2-pyridinyl)cyclobutyl]-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one?
The InChIKey is YBNONFIRMSONSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O/c1-17-14-20(10-13-26-17)19-8-6-18(7-9-19)15-21(28)16-24(11-3-12-24)22-4-2-5-23(25)27-22/h2,4-10,13-14H,3,11-12,15-16H2,1H3.
What are the key properties of 1-[1-(6-chloro-2-pyridinyl)cyclobutyl]-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one?
1-[1-(6-chloro-2-pyridinyl)cyclobutyl]-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one has a molecular weight of 390.91 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(6-chloro-2-pyridinyl)cyclobutyl]-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one is sourced from PubChem (CID 58267082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).