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

C19H14Cl3NO2 — CID 44531206

IUPAC3-chloro-5-[4-(3,5-dichlorophenoxy)phenyl]-2,6-dimethyl-1H-pyridin-4-one
SMILESCc1[nH]c(C)c(-c2ccc(Oc3cc(Cl)cc(Cl)c3)cc2)c(=O)c1Cl
InChIInChI=1S/C19H14Cl3NO2/c1-10-17(19(24)18(22)11(2)23-10)12-3-5-15(6-4-12)25-16-8-13(20)7-14(21)9-16/h3-9H,1-2H3,(H,23,24)
InChIKeyDSBMBBMCVGUMBP-UHFFFAOYSA-N
MW394.69 g/mol
LogP6.41
Rot. Bonds3

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

3-chloro-5-[4-(3,5-dichlorophenoxy)phenyl]-2,6-dimethyl-1H-pyridin-4-one (PubChem CID 44531206) has the molecular formula C19H14Cl3NO2 and a molecular weight of 394.69 g/mol. Its IUPAC name is 3-chloro-5-[4-(3,5-dichlorophenoxy)phenyl]-2,6-dimethyl-1H-pyridin-4-one.

Molecular Properties

Compound Name3-chloro-5-[4-(3,5-dichlorophenoxy)phenyl]-2,6-dimethyl-1H-pyridin-4-one
PubChem CID44531206
Molecular FormulaC19H14Cl3NO2
Molecular Weight394.69 g/mol
Exact Mass393.01
IUPAC Name3-chloro-5-[4-(3,5-dichlorophenoxy)phenyl]-2,6-dimethyl-1H-pyridin-4-one
SMILESCc1[nH]c(C)c(-c2ccc(Oc3cc(Cl)cc(Cl)c3)cc2)c(=O)c1Cl
InChIInChI=1S/C19H14Cl3NO2/c1-10-17(19(24)18(22)11(2)23-10)12-3-5-15(6-4-12)25-16-8-13(20)7-14(21)9-16/h3-9H,1-2H3,(H,23,24)
InChIKeyDSBMBBMCVGUMBP-UHFFFAOYSA-N
XLogP6.41
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.69
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[4-(3,5-dichlorophenoxy)phenyl]-2,6-dimethyl-1H-pyridin-4-one?
The IUPAC name of 3-chloro-5-[4-(3,5-dichlorophenoxy)phenyl]-2,6-dimethyl-1H-pyridin-4-one (CID 44531206) is 3-chloro-5-[4-(3,5-dichlorophenoxy)phenyl]-2,6-dimethyl-1H-pyridin-4-one.
What is the SMILES notation for 3-chloro-5-[4-(3,5-dichlorophenoxy)phenyl]-2,6-dimethyl-1H-pyridin-4-one?
The canonical SMILES for 3-chloro-5-[4-(3,5-dichlorophenoxy)phenyl]-2,6-dimethyl-1H-pyridin-4-one is Cc1[nH]c(C)c(-c2ccc(Oc3cc(Cl)cc(Cl)c3)cc2)c(=O)c1Cl.
What is the InChIKey of 3-chloro-5-[4-(3,5-dichlorophenoxy)phenyl]-2,6-dimethyl-1H-pyridin-4-one?
The InChIKey is DSBMBBMCVGUMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl3NO2/c1-10-17(19(24)18(22)11(2)23-10)12-3-5-15(6-4-12)25-16-8-13(20)7-14(21)9-16/h3-9H,1-2H3,(H,23,24).
What are the key properties of 3-chloro-5-[4-(3,5-dichlorophenoxy)phenyl]-2,6-dimethyl-1H-pyridin-4-one?
3-chloro-5-[4-(3,5-dichlorophenoxy)phenyl]-2,6-dimethyl-1H-pyridin-4-one has a molecular weight of 394.69 g/mol, XLogP of 6.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[4-(3,5-dichlorophenoxy)phenyl]-2,6-dimethyl-1H-pyridin-4-one is sourced from PubChem (CID 44531206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).