3-(4-chloroquinolin-2-yl)-2-[(4-chloroquinolin-2-yl)methyl]-1-phenylpropan-1-one

C28H20Cl2N2O — CID 132915470

IUPAC3-(4-chloroquinolin-2-yl)-2-[(4-chloroquinolin-2-yl)methyl]-1-phenylpropan-1-one
SMILESO=C(c1ccccc1)C(Cc1cc(Cl)c2ccccc2n1)Cc1cc(Cl)c2ccccc2n1
InChIInChI=1S/C28H20Cl2N2O/c29-24-16-20(31-26-12-6-4-10-22(24)26)14-19(28(33)18-8-2-1-3-9-18)15-21-17-25(30)23-11-5-7-13-27(23)32-21/h1-13,16-17,19H,14-15H2
InChIKeyYBUSJGWACYGDNW-UHFFFAOYSA-N
MW471.39 g/mol
LogP7.37
Rot. Bonds6

About 3-(4-chloroquinolin-2-yl)-2-[(4-chloroquinolin-2-yl)methyl]-1-phenylpropan-1-one

3-(4-chloroquinolin-2-yl)-2-[(4-chloroquinolin-2-yl)methyl]-1-phenylpropan-1-one (PubChem CID 132915470) has the molecular formula C28H20Cl2N2O and a molecular weight of 471.39 g/mol. Its IUPAC name is 3-(4-chloroquinolin-2-yl)-2-[(4-chloroquinolin-2-yl)methyl]-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-(4-chloroquinolin-2-yl)-2-[(4-chloroquinolin-2-yl)methyl]-1-phenylpropan-1-one
PubChem CID132915470
Molecular FormulaC28H20Cl2N2O
Molecular Weight471.39 g/mol
Exact Mass470.10
IUPAC Name3-(4-chloroquinolin-2-yl)-2-[(4-chloroquinolin-2-yl)methyl]-1-phenylpropan-1-one
SMILESO=C(c1ccccc1)C(Cc1cc(Cl)c2ccccc2n1)Cc1cc(Cl)c2ccccc2n1
InChIInChI=1S/C28H20Cl2N2O/c29-24-16-20(31-26-12-6-4-10-22(24)26)14-19(28(33)18-8-2-1-3-9-18)15-21-17-25(30)23-11-5-7-13-27(23)32-21/h1-13,16-17,19H,14-15H2
InChIKeyYBUSJGWACYGDNW-UHFFFAOYSA-N
XLogP7.37
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.39
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloroquinolin-2-yl)-2-[(4-chloroquinolin-2-yl)methyl]-1-phenylpropan-1-one?
The IUPAC name of 3-(4-chloroquinolin-2-yl)-2-[(4-chloroquinolin-2-yl)methyl]-1-phenylpropan-1-one (CID 132915470) is 3-(4-chloroquinolin-2-yl)-2-[(4-chloroquinolin-2-yl)methyl]-1-phenylpropan-1-one.
What is the SMILES notation for 3-(4-chloroquinolin-2-yl)-2-[(4-chloroquinolin-2-yl)methyl]-1-phenylpropan-1-one?
The canonical SMILES for 3-(4-chloroquinolin-2-yl)-2-[(4-chloroquinolin-2-yl)methyl]-1-phenylpropan-1-one is O=C(c1ccccc1)C(Cc1cc(Cl)c2ccccc2n1)Cc1cc(Cl)c2ccccc2n1.
What is the InChIKey of 3-(4-chloroquinolin-2-yl)-2-[(4-chloroquinolin-2-yl)methyl]-1-phenylpropan-1-one?
The InChIKey is YBUSJGWACYGDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20Cl2N2O/c29-24-16-20(31-26-12-6-4-10-22(24)26)14-19(28(33)18-8-2-1-3-9-18)15-21-17-25(30)23-11-5-7-13-27(23)32-21/h1-13,16-17,19H,14-15H2.
What are the key properties of 3-(4-chloroquinolin-2-yl)-2-[(4-chloroquinolin-2-yl)methyl]-1-phenylpropan-1-one?
3-(4-chloroquinolin-2-yl)-2-[(4-chloroquinolin-2-yl)methyl]-1-phenylpropan-1-one has a molecular weight of 471.39 g/mol, XLogP of 7.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloroquinolin-2-yl)-2-[(4-chloroquinolin-2-yl)methyl]-1-phenylpropan-1-one is sourced from PubChem (CID 132915470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).