(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[4-(2,4,5-trichlorophenoxy)-3-pyridinyl]methanone

C23H18Cl3N3O2 — CID 71455634

IUPAC(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[4-(2,4,5-trichlorophenoxy)-3-pyridinyl]methanone
SMILESO=C(c1cnccc1Oc1cc(Cl)c(Cl)cc1Cl)N1CCN(C2CC2)c2ccccc21
InChIInChI=1S/C23H18Cl3N3O2/c24-16-11-18(26)22(12-17(16)25)31-21-7-8-27-13-15(21)23(30)29-10-9-28(14-5-6-14)19-3-1-2-4-20(19)29/h1-4,7-8,11-14H,5-6,9-10H2
InChIKeySLFOKMKKDLQLST-UHFFFAOYSA-N
MW474.78 g/mol
LogP6.46
Rot. Bonds4

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

(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[4-(2,4,5-trichlorophenoxy)-3-pyridinyl]methanone (PubChem CID 71455634) has the molecular formula C23H18Cl3N3O2 and a molecular weight of 474.78 g/mol. Its IUPAC name is (4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[4-(2,4,5-trichlorophenoxy)-3-pyridinyl]methanone.

Molecular Properties

Compound Name(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[4-(2,4,5-trichlorophenoxy)-3-pyridinyl]methanone
PubChem CID71455634
Molecular FormulaC23H18Cl3N3O2
Molecular Weight474.78 g/mol
Exact Mass473.05
IUPAC Name(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[4-(2,4,5-trichlorophenoxy)-3-pyridinyl]methanone
SMILESO=C(c1cnccc1Oc1cc(Cl)c(Cl)cc1Cl)N1CCN(C2CC2)c2ccccc21
InChIInChI=1S/C23H18Cl3N3O2/c24-16-11-18(26)22(12-17(16)25)31-21-7-8-27-13-15(21)23(30)29-10-9-28(14-5-6-14)19-3-1-2-4-20(19)29/h1-4,7-8,11-14H,5-6,9-10H2
InChIKeySLFOKMKKDLQLST-UHFFFAOYSA-N
XLogP6.46
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.78
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[4-(2,4,5-trichlorophenoxy)-3-pyridinyl]methanone?
The IUPAC name of (4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[4-(2,4,5-trichlorophenoxy)-3-pyridinyl]methanone (CID 71455634) is (4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[4-(2,4,5-trichlorophenoxy)-3-pyridinyl]methanone.
What is the SMILES notation for (4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[4-(2,4,5-trichlorophenoxy)-3-pyridinyl]methanone?
The canonical SMILES for (4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[4-(2,4,5-trichlorophenoxy)-3-pyridinyl]methanone is O=C(c1cnccc1Oc1cc(Cl)c(Cl)cc1Cl)N1CCN(C2CC2)c2ccccc21.
What is the InChIKey of (4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[4-(2,4,5-trichlorophenoxy)-3-pyridinyl]methanone?
The InChIKey is SLFOKMKKDLQLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl3N3O2/c24-16-11-18(26)22(12-17(16)25)31-21-7-8-27-13-15(21)23(30)29-10-9-28(14-5-6-14)19-3-1-2-4-20(19)29/h1-4,7-8,11-14H,5-6,9-10H2.
What are the key properties of (4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[4-(2,4,5-trichlorophenoxy)-3-pyridinyl]methanone?
(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[4-(2,4,5-trichlorophenoxy)-3-pyridinyl]methanone has a molecular weight of 474.78 g/mol, XLogP of 6.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[4-(2,4,5-trichlorophenoxy)-3-pyridinyl]methanone is sourced from PubChem (CID 71455634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).