7-(2-chlorophenyl)-6-(4-chlorophenyl)-2,2-diethyl-3H-pyrano[2,3-b]pyridin-4-one

C24H21Cl2NO2 — CID 24996235

IUPAC7-(2-chlorophenyl)-6-(4-chlorophenyl)-2,2-diethyl-3H-pyrano[2,3-b]pyridin-4-one
SMILESCCC1(CC)CC(=O)c2cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nc2O1
InChIInChI=1S/C24H21Cl2NO2/c1-3-24(4-2)14-21(28)19-13-18(15-9-11-16(25)12-10-15)22(27-23(19)29-24)17-7-5-6-8-20(17)26/h5-13H,3-4,14H2,1-2H3
InChIKeyMXXXNKVWQALSKQ-UHFFFAOYSA-N
MW426.34 g/mol
LogP7.25
Rot. Bonds4

About 7-(2-chlorophenyl)-6-(4-chlorophenyl)-2,2-diethyl-3H-pyrano[2,3-b]pyridin-4-one

7-(2-chlorophenyl)-6-(4-chlorophenyl)-2,2-diethyl-3H-pyrano[2,3-b]pyridin-4-one (PubChem CID 24996235) has the molecular formula C24H21Cl2NO2 and a molecular weight of 426.34 g/mol. Its IUPAC name is 7-(2-chlorophenyl)-6-(4-chlorophenyl)-2,2-diethyl-3H-pyrano[2,3-b]pyridin-4-one.

Molecular Properties

Compound Name7-(2-chlorophenyl)-6-(4-chlorophenyl)-2,2-diethyl-3H-pyrano[2,3-b]pyridin-4-one
PubChem CID24996235
Molecular FormulaC24H21Cl2NO2
Molecular Weight426.34 g/mol
Exact Mass425.09
IUPAC Name7-(2-chlorophenyl)-6-(4-chlorophenyl)-2,2-diethyl-3H-pyrano[2,3-b]pyridin-4-one
SMILESCCC1(CC)CC(=O)c2cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nc2O1
InChIInChI=1S/C24H21Cl2NO2/c1-3-24(4-2)14-21(28)19-13-18(15-9-11-16(25)12-10-15)22(27-23(19)29-24)17-7-5-6-8-20(17)26/h5-13H,3-4,14H2,1-2H3
InChIKeyMXXXNKVWQALSKQ-UHFFFAOYSA-N
XLogP7.25
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.34
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(2-chlorophenyl)-6-(4-chlorophenyl)-2,2-diethyl-3H-pyrano[2,3-b]pyridin-4-one?
The IUPAC name of 7-(2-chlorophenyl)-6-(4-chlorophenyl)-2,2-diethyl-3H-pyrano[2,3-b]pyridin-4-one (CID 24996235) is 7-(2-chlorophenyl)-6-(4-chlorophenyl)-2,2-diethyl-3H-pyrano[2,3-b]pyridin-4-one.
What is the SMILES notation for 7-(2-chlorophenyl)-6-(4-chlorophenyl)-2,2-diethyl-3H-pyrano[2,3-b]pyridin-4-one?
The canonical SMILES for 7-(2-chlorophenyl)-6-(4-chlorophenyl)-2,2-diethyl-3H-pyrano[2,3-b]pyridin-4-one is CCC1(CC)CC(=O)c2cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nc2O1.
What is the InChIKey of 7-(2-chlorophenyl)-6-(4-chlorophenyl)-2,2-diethyl-3H-pyrano[2,3-b]pyridin-4-one?
The InChIKey is MXXXNKVWQALSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2NO2/c1-3-24(4-2)14-21(28)19-13-18(15-9-11-16(25)12-10-15)22(27-23(19)29-24)17-7-5-6-8-20(17)26/h5-13H,3-4,14H2,1-2H3.
What are the key properties of 7-(2-chlorophenyl)-6-(4-chlorophenyl)-2,2-diethyl-3H-pyrano[2,3-b]pyridin-4-one?
7-(2-chlorophenyl)-6-(4-chlorophenyl)-2,2-diethyl-3H-pyrano[2,3-b]pyridin-4-one has a molecular weight of 426.34 g/mol, XLogP of 7.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chlorophenyl)-6-(4-chlorophenyl)-2,2-diethyl-3H-pyrano[2,3-b]pyridin-4-one is sourced from PubChem (CID 24996235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).