[2-(2,5-dichlorophenoxy)-3-pyridinyl]-(4-methyl-2,3-dihydroquinoxalin-1-yl)methanone

C21H17Cl2N3O2 — CID 45273910

IUPAC[2-(2,5-dichlorophenoxy)-3-pyridinyl]-(4-methyl-2,3-dihydroquinoxalin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cccnc2Oc2cc(Cl)ccc2Cl)c2ccccc21
InChIInChI=1S/C21H17Cl2N3O2/c1-25-11-12-26(18-7-3-2-6-17(18)25)21(27)15-5-4-10-24-20(15)28-19-13-14(22)8-9-16(19)23/h2-10,13H,11-12H2,1H3
InChIKeyYDITUEFFFVJKOC-UHFFFAOYSA-N
MW414.29 g/mol
LogP5.28
Rot. Bonds3

About [2-(2,5-dichlorophenoxy)-3-pyridinyl]-(4-methyl-2,3-dihydroquinoxalin-1-yl)methanone

[2-(2,5-dichlorophenoxy)-3-pyridinyl]-(4-methyl-2,3-dihydroquinoxalin-1-yl)methanone (PubChem CID 45273910) has the molecular formula C21H17Cl2N3O2 and a molecular weight of 414.29 g/mol. Its IUPAC name is [2-(2,5-dichlorophenoxy)-3-pyridinyl]-(4-methyl-2,3-dihydroquinoxalin-1-yl)methanone.

Molecular Properties

Compound Name[2-(2,5-dichlorophenoxy)-3-pyridinyl]-(4-methyl-2,3-dihydroquinoxalin-1-yl)methanone
PubChem CID45273910
Molecular FormulaC21H17Cl2N3O2
Molecular Weight414.29 g/mol
Exact Mass413.07
IUPAC Name[2-(2,5-dichlorophenoxy)-3-pyridinyl]-(4-methyl-2,3-dihydroquinoxalin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cccnc2Oc2cc(Cl)ccc2Cl)c2ccccc21
InChIInChI=1S/C21H17Cl2N3O2/c1-25-11-12-26(18-7-3-2-6-17(18)25)21(27)15-5-4-10-24-20(15)28-19-13-14(22)8-9-16(19)23/h2-10,13H,11-12H2,1H3
InChIKeyYDITUEFFFVJKOC-UHFFFAOYSA-N
XLogP5.28
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.29
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dichlorophenoxy)-3-pyridinyl]-(4-methyl-2,3-dihydroquinoxalin-1-yl)methanone?
The IUPAC name of [2-(2,5-dichlorophenoxy)-3-pyridinyl]-(4-methyl-2,3-dihydroquinoxalin-1-yl)methanone (CID 45273910) is [2-(2,5-dichlorophenoxy)-3-pyridinyl]-(4-methyl-2,3-dihydroquinoxalin-1-yl)methanone.
What is the SMILES notation for [2-(2,5-dichlorophenoxy)-3-pyridinyl]-(4-methyl-2,3-dihydroquinoxalin-1-yl)methanone?
The canonical SMILES for [2-(2,5-dichlorophenoxy)-3-pyridinyl]-(4-methyl-2,3-dihydroquinoxalin-1-yl)methanone is CN1CCN(C(=O)c2cccnc2Oc2cc(Cl)ccc2Cl)c2ccccc21.
What is the InChIKey of [2-(2,5-dichlorophenoxy)-3-pyridinyl]-(4-methyl-2,3-dihydroquinoxalin-1-yl)methanone?
The InChIKey is YDITUEFFFVJKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N3O2/c1-25-11-12-26(18-7-3-2-6-17(18)25)21(27)15-5-4-10-24-20(15)28-19-13-14(22)8-9-16(19)23/h2-10,13H,11-12H2,1H3.
What are the key properties of [2-(2,5-dichlorophenoxy)-3-pyridinyl]-(4-methyl-2,3-dihydroquinoxalin-1-yl)methanone?
[2-(2,5-dichlorophenoxy)-3-pyridinyl]-(4-methyl-2,3-dihydroquinoxalin-1-yl)methanone has a molecular weight of 414.29 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dichlorophenoxy)-3-pyridinyl]-(4-methyl-2,3-dihydroquinoxalin-1-yl)methanone is sourced from PubChem (CID 45273910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).