2-(3,5-dichloro-4-pyridinyl)-1-(2,2-diethyl-7-methoxy-1,3-benzodioxol-4-yl)ethanone

C19H19Cl2NO4 — CID 143213221

IUPAC2-(3,5-dichloro-4-pyridinyl)-1-(2,2-diethyl-7-methoxy-1,3-benzodioxol-4-yl)ethanone
SMILESCCC1(CC)Oc2c(OC)ccc(C(=O)Cc3c(Cl)cncc3Cl)c2O1
InChIInChI=1S/C19H19Cl2NO4/c1-4-19(5-2)25-17-11(6-7-16(24-3)18(17)26-19)15(23)8-12-13(20)9-22-10-14(12)21/h6-7,9-10H,4-5,8H2,1-3H3
InChIKeyCPKWBASCSTVXNS-UHFFFAOYSA-N
MW396.27 g/mol
LogP5.11
Rot. Bonds6

About 2-(3,5-dichloro-4-pyridinyl)-1-(2,2-diethyl-7-methoxy-1,3-benzodioxol-4-yl)ethanone

2-(3,5-dichloro-4-pyridinyl)-1-(2,2-diethyl-7-methoxy-1,3-benzodioxol-4-yl)ethanone (PubChem CID 143213221) has the molecular formula C19H19Cl2NO4 and a molecular weight of 396.27 g/mol. Its IUPAC name is 2-(3,5-dichloro-4-pyridinyl)-1-(2,2-diethyl-7-methoxy-1,3-benzodioxol-4-yl)ethanone.

Molecular Properties

Compound Name2-(3,5-dichloro-4-pyridinyl)-1-(2,2-diethyl-7-methoxy-1,3-benzodioxol-4-yl)ethanone
PubChem CID143213221
Molecular FormulaC19H19Cl2NO4
Molecular Weight396.27 g/mol
Exact Mass395.07
IUPAC Name2-(3,5-dichloro-4-pyridinyl)-1-(2,2-diethyl-7-methoxy-1,3-benzodioxol-4-yl)ethanone
SMILESCCC1(CC)Oc2c(OC)ccc(C(=O)Cc3c(Cl)cncc3Cl)c2O1
InChIInChI=1S/C19H19Cl2NO4/c1-4-19(5-2)25-17-11(6-7-16(24-3)18(17)26-19)15(23)8-12-13(20)9-22-10-14(12)21/h6-7,9-10H,4-5,8H2,1-3H3
InChIKeyCPKWBASCSTVXNS-UHFFFAOYSA-N
XLogP5.11
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.27
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichloro-4-pyridinyl)-1-(2,2-diethyl-7-methoxy-1,3-benzodioxol-4-yl)ethanone?
The IUPAC name of 2-(3,5-dichloro-4-pyridinyl)-1-(2,2-diethyl-7-methoxy-1,3-benzodioxol-4-yl)ethanone (CID 143213221) is 2-(3,5-dichloro-4-pyridinyl)-1-(2,2-diethyl-7-methoxy-1,3-benzodioxol-4-yl)ethanone.
What is the SMILES notation for 2-(3,5-dichloro-4-pyridinyl)-1-(2,2-diethyl-7-methoxy-1,3-benzodioxol-4-yl)ethanone?
The canonical SMILES for 2-(3,5-dichloro-4-pyridinyl)-1-(2,2-diethyl-7-methoxy-1,3-benzodioxol-4-yl)ethanone is CCC1(CC)Oc2c(OC)ccc(C(=O)Cc3c(Cl)cncc3Cl)c2O1.
What is the InChIKey of 2-(3,5-dichloro-4-pyridinyl)-1-(2,2-diethyl-7-methoxy-1,3-benzodioxol-4-yl)ethanone?
The InChIKey is CPKWBASCSTVXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2NO4/c1-4-19(5-2)25-17-11(6-7-16(24-3)18(17)26-19)15(23)8-12-13(20)9-22-10-14(12)21/h6-7,9-10H,4-5,8H2,1-3H3.
What are the key properties of 2-(3,5-dichloro-4-pyridinyl)-1-(2,2-diethyl-7-methoxy-1,3-benzodioxol-4-yl)ethanone?
2-(3,5-dichloro-4-pyridinyl)-1-(2,2-diethyl-7-methoxy-1,3-benzodioxol-4-yl)ethanone has a molecular weight of 396.27 g/mol, XLogP of 5.11, 6 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-(2,2-diethyl-7-methoxy-1,3-benzodioxol-4-yl)ethanone is sourced from PubChem (CID 143213221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).