3-bromo-5-[4-(3-chlorophenoxy)phenyl]-2,6-dimethyl-1H-pyridin-4-one

C19H15BrClNO2 — CID 24858634

IUPAC3-bromo-5-[4-(3-chlorophenoxy)phenyl]-2,6-dimethyl-1H-pyridin-4-one
SMILESCc1[nH]c(C)c(-c2ccc(Oc3cccc(Cl)c3)cc2)c(=O)c1Br
InChIInChI=1S/C19H15BrClNO2/c1-11-17(19(23)18(20)12(2)22-11)13-6-8-15(9-7-13)24-16-5-3-4-14(21)10-16/h3-10H,1-2H3,(H,22,23)
InChIKeyMSNGIDLSKDKKHY-UHFFFAOYSA-N
MW404.69 g/mol
LogP5.87
Rot. Bonds3

About 3-bromo-5-[4-(3-chlorophenoxy)phenyl]-2,6-dimethyl-1H-pyridin-4-one

3-bromo-5-[4-(3-chlorophenoxy)phenyl]-2,6-dimethyl-1H-pyridin-4-one (PubChem CID 24858634) has the molecular formula C19H15BrClNO2 and a molecular weight of 404.69 g/mol. Its IUPAC name is 3-bromo-5-[4-(3-chlorophenoxy)phenyl]-2,6-dimethyl-1H-pyridin-4-one.

Molecular Properties

Compound Name3-bromo-5-[4-(3-chlorophenoxy)phenyl]-2,6-dimethyl-1H-pyridin-4-one
PubChem CID24858634
Molecular FormulaC19H15BrClNO2
Molecular Weight404.69 g/mol
Exact Mass403.00
IUPAC Name3-bromo-5-[4-(3-chlorophenoxy)phenyl]-2,6-dimethyl-1H-pyridin-4-one
SMILESCc1[nH]c(C)c(-c2ccc(Oc3cccc(Cl)c3)cc2)c(=O)c1Br
InChIInChI=1S/C19H15BrClNO2/c1-11-17(19(23)18(20)12(2)22-11)13-6-8-15(9-7-13)24-16-5-3-4-14(21)10-16/h3-10H,1-2H3,(H,22,23)
InChIKeyMSNGIDLSKDKKHY-UHFFFAOYSA-N
XLogP5.87
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.69
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[4-(3-chlorophenoxy)phenyl]-2,6-dimethyl-1H-pyridin-4-one?
The IUPAC name of 3-bromo-5-[4-(3-chlorophenoxy)phenyl]-2,6-dimethyl-1H-pyridin-4-one (CID 24858634) is 3-bromo-5-[4-(3-chlorophenoxy)phenyl]-2,6-dimethyl-1H-pyridin-4-one.
What is the SMILES notation for 3-bromo-5-[4-(3-chlorophenoxy)phenyl]-2,6-dimethyl-1H-pyridin-4-one?
The canonical SMILES for 3-bromo-5-[4-(3-chlorophenoxy)phenyl]-2,6-dimethyl-1H-pyridin-4-one is Cc1[nH]c(C)c(-c2ccc(Oc3cccc(Cl)c3)cc2)c(=O)c1Br.
What is the InChIKey of 3-bromo-5-[4-(3-chlorophenoxy)phenyl]-2,6-dimethyl-1H-pyridin-4-one?
The InChIKey is MSNGIDLSKDKKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrClNO2/c1-11-17(19(23)18(20)12(2)22-11)13-6-8-15(9-7-13)24-16-5-3-4-14(21)10-16/h3-10H,1-2H3,(H,22,23).
What are the key properties of 3-bromo-5-[4-(3-chlorophenoxy)phenyl]-2,6-dimethyl-1H-pyridin-4-one?
3-bromo-5-[4-(3-chlorophenoxy)phenyl]-2,6-dimethyl-1H-pyridin-4-one has a molecular weight of 404.69 g/mol, XLogP of 5.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[4-(3-chlorophenoxy)phenyl]-2,6-dimethyl-1H-pyridin-4-one is sourced from PubChem (CID 24858634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).