1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one

C23H22ClNO3 — CID 58267152

IUPAC1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one
SMILESCOc1cc(OC)c(CC(=O)Cc2ccc(-c3ccnc(C)c3)cc2)cc1Cl
InChIInChI=1S/C23H22ClNO3/c1-15-10-18(8-9-25-15)17-6-4-16(5-7-17)11-20(26)12-19-13-21(24)23(28-3)14-22(19)27-2/h4-10,13-14H,11-12H2,1-3H3
InChIKeyVCGRELQWTUGNLQ-UHFFFAOYSA-N
MW395.89 g/mol
LogP5.08
Rot. Bonds7

About 1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one

1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one (PubChem CID 58267152) has the molecular formula C23H22ClNO3 and a molecular weight of 395.89 g/mol. Its IUPAC name is 1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one
PubChem CID58267152
Molecular FormulaC23H22ClNO3
Molecular Weight395.89 g/mol
Exact Mass395.13
IUPAC Name1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one
SMILESCOc1cc(OC)c(CC(=O)Cc2ccc(-c3ccnc(C)c3)cc2)cc1Cl
InChIInChI=1S/C23H22ClNO3/c1-15-10-18(8-9-25-15)17-6-4-16(5-7-17)11-20(26)12-19-13-21(24)23(28-3)14-22(19)27-2/h4-10,13-14H,11-12H2,1-3H3
InChIKeyVCGRELQWTUGNLQ-UHFFFAOYSA-N
XLogP5.08
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.89
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one?
The IUPAC name of 1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one (CID 58267152) is 1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one.
What is the SMILES notation for 1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one?
The canonical SMILES for 1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one is COc1cc(OC)c(CC(=O)Cc2ccc(-c3ccnc(C)c3)cc2)cc1Cl.
What is the InChIKey of 1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one?
The InChIKey is VCGRELQWTUGNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO3/c1-15-10-18(8-9-25-15)17-6-4-16(5-7-17)11-20(26)12-19-13-21(24)23(28-3)14-22(19)27-2/h4-10,13-14H,11-12H2,1-3H3.
What are the key properties of 1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one?
1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one has a molecular weight of 395.89 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one is sourced from PubChem (CID 58267152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).