2-(3,5-dichloro-4-pyridinyl)-1-[3,4-dimethoxy-2-(3-phenylpropoxy)phenyl]ethanone

C24H23Cl2NO4 — CID 24959954

IUPAC2-(3,5-dichloro-4-pyridinyl)-1-[3,4-dimethoxy-2-(3-phenylpropoxy)phenyl]ethanone
SMILESCOc1ccc(C(=O)Cc2c(Cl)cncc2Cl)c(OCCCc2ccccc2)c1OC
InChIInChI=1S/C24H23Cl2NO4/c1-29-22-11-10-17(21(28)13-18-19(25)14-27-15-20(18)26)23(24(22)30-2)31-12-6-9-16-7-4-3-5-8-16/h3-5,7-8,10-11,14-15H,6,9,12-13H2,1-2H3
InChIKeyKOHXGYZDGINMGH-UHFFFAOYSA-N
MW460.36 g/mol
LogP5.84
Rot. Bonds10

About 2-(3,5-dichloro-4-pyridinyl)-1-[3,4-dimethoxy-2-(3-phenylpropoxy)phenyl]ethanone

2-(3,5-dichloro-4-pyridinyl)-1-[3,4-dimethoxy-2-(3-phenylpropoxy)phenyl]ethanone (PubChem CID 24959954) has the molecular formula C24H23Cl2NO4 and a molecular weight of 460.36 g/mol. Its IUPAC name is 2-(3,5-dichloro-4-pyridinyl)-1-[3,4-dimethoxy-2-(3-phenylpropoxy)phenyl]ethanone.

Molecular Properties

Compound Name2-(3,5-dichloro-4-pyridinyl)-1-[3,4-dimethoxy-2-(3-phenylpropoxy)phenyl]ethanone
PubChem CID24959954
Molecular FormulaC24H23Cl2NO4
Molecular Weight460.36 g/mol
Exact Mass459.10
IUPAC Name2-(3,5-dichloro-4-pyridinyl)-1-[3,4-dimethoxy-2-(3-phenylpropoxy)phenyl]ethanone
SMILESCOc1ccc(C(=O)Cc2c(Cl)cncc2Cl)c(OCCCc2ccccc2)c1OC
InChIInChI=1S/C24H23Cl2NO4/c1-29-22-11-10-17(21(28)13-18-19(25)14-27-15-20(18)26)23(24(22)30-2)31-12-6-9-16-7-4-3-5-8-16/h3-5,7-8,10-11,14-15H,6,9,12-13H2,1-2H3
InChIKeyKOHXGYZDGINMGH-UHFFFAOYSA-N
XLogP5.84
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.36
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichloro-4-pyridinyl)-1-[3,4-dimethoxy-2-(3-phenylpropoxy)phenyl]ethanone?
The IUPAC name of 2-(3,5-dichloro-4-pyridinyl)-1-[3,4-dimethoxy-2-(3-phenylpropoxy)phenyl]ethanone (CID 24959954) is 2-(3,5-dichloro-4-pyridinyl)-1-[3,4-dimethoxy-2-(3-phenylpropoxy)phenyl]ethanone.
What is the SMILES notation for 2-(3,5-dichloro-4-pyridinyl)-1-[3,4-dimethoxy-2-(3-phenylpropoxy)phenyl]ethanone?
The canonical SMILES for 2-(3,5-dichloro-4-pyridinyl)-1-[3,4-dimethoxy-2-(3-phenylpropoxy)phenyl]ethanone is COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)c(OCCCc2ccccc2)c1OC.
What is the InChIKey of 2-(3,5-dichloro-4-pyridinyl)-1-[3,4-dimethoxy-2-(3-phenylpropoxy)phenyl]ethanone?
The InChIKey is KOHXGYZDGINMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2NO4/c1-29-22-11-10-17(21(28)13-18-19(25)14-27-15-20(18)26)23(24(22)30-2)31-12-6-9-16-7-4-3-5-8-16/h3-5,7-8,10-11,14-15H,6,9,12-13H2,1-2H3.
What are the key properties of 2-(3,5-dichloro-4-pyridinyl)-1-[3,4-dimethoxy-2-(3-phenylpropoxy)phenyl]ethanone?
2-(3,5-dichloro-4-pyridinyl)-1-[3,4-dimethoxy-2-(3-phenylpropoxy)phenyl]ethanone has a molecular weight of 460.36 g/mol, XLogP of 5.84, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichloro-4-pyridinyl)-1-[3,4-dimethoxy-2-(3-phenylpropoxy)phenyl]ethanone is sourced from PubChem (CID 24959954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).