2-(3,5-dichloro-4-pyridinyl)-1-[4-methoxy-3-(3-methylbut-2-enoxy)phenyl]ethanone

C19H19Cl2NO3 — CID 21187913

IUPAC2-(3,5-dichloro-4-pyridinyl)-1-[4-methoxy-3-(3-methylbut-2-enoxy)phenyl]ethanone
SMILESCOc1ccc(C(=O)Cc2c(Cl)cncc2Cl)cc1OCC=C(C)C
InChIInChI=1S/C19H19Cl2NO3/c1-12(2)6-7-25-19-8-13(4-5-18(19)24-3)17(23)9-14-15(20)10-22-11-16(14)21/h4-6,8,10-11H,7,9H2,1-3H3
InChIKeyMTLUQHCPUDXAJO-UHFFFAOYSA-N
MW380.27 g/mol
LogP5.17
Rot. Bonds7

About 2-(3,5-dichloro-4-pyridinyl)-1-[4-methoxy-3-(3-methylbut-2-enoxy)phenyl]ethanone

2-(3,5-dichloro-4-pyridinyl)-1-[4-methoxy-3-(3-methylbut-2-enoxy)phenyl]ethanone (PubChem CID 21187913) has the molecular formula C19H19Cl2NO3 and a molecular weight of 380.27 g/mol. Its IUPAC name is 2-(3,5-dichloro-4-pyridinyl)-1-[4-methoxy-3-(3-methylbut-2-enoxy)phenyl]ethanone.

Molecular Properties

Compound Name2-(3,5-dichloro-4-pyridinyl)-1-[4-methoxy-3-(3-methylbut-2-enoxy)phenyl]ethanone
PubChem CID21187913
Molecular FormulaC19H19Cl2NO3
Molecular Weight380.27 g/mol
Exact Mass379.07
IUPAC Name2-(3,5-dichloro-4-pyridinyl)-1-[4-methoxy-3-(3-methylbut-2-enoxy)phenyl]ethanone
SMILESCOc1ccc(C(=O)Cc2c(Cl)cncc2Cl)cc1OCC=C(C)C
InChIInChI=1S/C19H19Cl2NO3/c1-12(2)6-7-25-19-8-13(4-5-18(19)24-3)17(23)9-14-15(20)10-22-11-16(14)21/h4-6,8,10-11H,7,9H2,1-3H3
InChIKeyMTLUQHCPUDXAJO-UHFFFAOYSA-N
XLogP5.17
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.27
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichloro-4-pyridinyl)-1-[4-methoxy-3-(3-methylbut-2-enoxy)phenyl]ethanone?
The IUPAC name of 2-(3,5-dichloro-4-pyridinyl)-1-[4-methoxy-3-(3-methylbut-2-enoxy)phenyl]ethanone (CID 21187913) is 2-(3,5-dichloro-4-pyridinyl)-1-[4-methoxy-3-(3-methylbut-2-enoxy)phenyl]ethanone.
What is the SMILES notation for 2-(3,5-dichloro-4-pyridinyl)-1-[4-methoxy-3-(3-methylbut-2-enoxy)phenyl]ethanone?
The canonical SMILES for 2-(3,5-dichloro-4-pyridinyl)-1-[4-methoxy-3-(3-methylbut-2-enoxy)phenyl]ethanone is COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)cc1OCC=C(C)C.
What is the InChIKey of 2-(3,5-dichloro-4-pyridinyl)-1-[4-methoxy-3-(3-methylbut-2-enoxy)phenyl]ethanone?
The InChIKey is MTLUQHCPUDXAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2NO3/c1-12(2)6-7-25-19-8-13(4-5-18(19)24-3)17(23)9-14-15(20)10-22-11-16(14)21/h4-6,8,10-11H,7,9H2,1-3H3.
What are the key properties of 2-(3,5-dichloro-4-pyridinyl)-1-[4-methoxy-3-(3-methylbut-2-enoxy)phenyl]ethanone?
2-(3,5-dichloro-4-pyridinyl)-1-[4-methoxy-3-(3-methylbut-2-enoxy)phenyl]ethanone has a molecular weight of 380.27 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichloro-4-pyridinyl)-1-[4-methoxy-3-(3-methylbut-2-enoxy)phenyl]ethanone is sourced from PubChem (CID 21187913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).