2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxy-2-prop-2-enoxyphenyl)ethanone

C18H17Cl2NO4 — CID 24959221

IUPAC2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxy-2-prop-2-enoxyphenyl)ethanone
SMILESC=CCOc1c(C(=O)Cc2c(Cl)cncc2Cl)ccc(OC)c1OC
InChIInChI=1S/C18H17Cl2NO4/c1-4-7-25-17-11(5-6-16(23-2)18(17)24-3)15(22)8-12-13(19)9-21-10-14(12)20/h4-6,9-10H,1,7-8H2,2-3H3
InChIKeyAJIKUSBBLVSZLH-UHFFFAOYSA-N
MW382.24 g/mol
LogP4.40
Rot. Bonds8

About 2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxy-2-prop-2-enoxyphenyl)ethanone

2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxy-2-prop-2-enoxyphenyl)ethanone (PubChem CID 24959221) has the molecular formula C18H17Cl2NO4 and a molecular weight of 382.24 g/mol. Its IUPAC name is 2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxy-2-prop-2-enoxyphenyl)ethanone.

Molecular Properties

Compound Name2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxy-2-prop-2-enoxyphenyl)ethanone
PubChem CID24959221
Molecular FormulaC18H17Cl2NO4
Molecular Weight382.24 g/mol
Exact Mass381.05
IUPAC Name2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxy-2-prop-2-enoxyphenyl)ethanone
SMILESC=CCOc1c(C(=O)Cc2c(Cl)cncc2Cl)ccc(OC)c1OC
InChIInChI=1S/C18H17Cl2NO4/c1-4-7-25-17-11(5-6-16(23-2)18(17)24-3)15(22)8-12-13(19)9-21-10-14(12)20/h4-6,9-10H,1,7-8H2,2-3H3
InChIKeyAJIKUSBBLVSZLH-UHFFFAOYSA-N
XLogP4.40
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.24
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3,4-dimethoxy-2-prop-2-enoxyphenyl)ethanone?
The IUPAC name of 2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxy-2-prop-2-enoxyphenyl)ethanone (CID 24959221) is 2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxy-2-prop-2-enoxyphenyl)ethanone.
What is the SMILES notation for 2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxy-2-prop-2-enoxyphenyl)ethanone?
The canonical SMILES for 2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxy-2-prop-2-enoxyphenyl)ethanone is C=CCOc1c(C(=O)Cc2c(Cl)cncc2Cl)ccc(OC)c1OC.
What is the InChIKey of 2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxy-2-prop-2-enoxyphenyl)ethanone?
The InChIKey is AJIKUSBBLVSZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2NO4/c1-4-7-25-17-11(5-6-16(23-2)18(17)24-3)15(22)8-12-13(19)9-21-10-14(12)20/h4-6,9-10H,1,7-8H2,2-3H3.
What are the key properties of 2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxy-2-prop-2-enoxyphenyl)ethanone?
2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxy-2-prop-2-enoxyphenyl)ethanone has a molecular weight of 382.24 g/mol, XLogP of 4.40, 8 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-prop-2-enoxyphenyl)ethanone is sourced from PubChem (CID 24959221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).