(2,4-dichloro-5-fluorophenyl)-(3-ethyl-6,7-dimethyl-3,4-dihydro-2H-quinoxalin-1-yl)methanone

C19H19Cl2FN2O — CID 141102174

IUPAC(2,4-dichloro-5-fluorophenyl)-(3-ethyl-6,7-dimethyl-3,4-dihydro-2H-quinoxalin-1-yl)methanone
SMILESCCC1CN(C(=O)c2cc(F)c(Cl)cc2Cl)c2cc(C)c(C)cc2N1
InChIInChI=1S/C19H19Cl2FN2O/c1-4-12-9-24(18-6-11(3)10(2)5-17(18)23-12)19(25)13-7-16(22)15(21)8-14(13)20/h5-8,12,23H,4,9H2,1-3H3
InChIKeyCUUXGXWBHDTNNH-UHFFFAOYSA-N
MW381.28 g/mol
LogP5.60
Rot. Bonds2

About (2,4-dichloro-5-fluorophenyl)-(3-ethyl-6,7-dimethyl-3,4-dihydro-2H-quinoxalin-1-yl)methanone

(2,4-dichloro-5-fluorophenyl)-(3-ethyl-6,7-dimethyl-3,4-dihydro-2H-quinoxalin-1-yl)methanone (PubChem CID 141102174) has the molecular formula C19H19Cl2FN2O and a molecular weight of 381.28 g/mol. Its IUPAC name is (2,4-dichloro-5-fluorophenyl)-(3-ethyl-6,7-dimethyl-3,4-dihydro-2H-quinoxalin-1-yl)methanone.

Molecular Properties

Compound Name(2,4-dichloro-5-fluorophenyl)-(3-ethyl-6,7-dimethyl-3,4-dihydro-2H-quinoxalin-1-yl)methanone
PubChem CID141102174
Molecular FormulaC19H19Cl2FN2O
Molecular Weight381.28 g/mol
Exact Mass380.09
IUPAC Name(2,4-dichloro-5-fluorophenyl)-(3-ethyl-6,7-dimethyl-3,4-dihydro-2H-quinoxalin-1-yl)methanone
SMILESCCC1CN(C(=O)c2cc(F)c(Cl)cc2Cl)c2cc(C)c(C)cc2N1
InChIInChI=1S/C19H19Cl2FN2O/c1-4-12-9-24(18-6-11(3)10(2)5-17(18)23-12)19(25)13-7-16(22)15(21)8-14(13)20/h5-8,12,23H,4,9H2,1-3H3
InChIKeyCUUXGXWBHDTNNH-UHFFFAOYSA-N
XLogP5.60
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.28
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (2,4-dichloro-5-fluorophenyl)-(3-ethyl-6,7-dimethyl-3,4-dihydro-2H-quinoxalin-1-yl)methanone?
The IUPAC name of (2,4-dichloro-5-fluorophenyl)-(3-ethyl-6,7-dimethyl-3,4-dihydro-2H-quinoxalin-1-yl)methanone (CID 141102174) is (2,4-dichloro-5-fluorophenyl)-(3-ethyl-6,7-dimethyl-3,4-dihydro-2H-quinoxalin-1-yl)methanone.
What is the SMILES notation for (2,4-dichloro-5-fluorophenyl)-(3-ethyl-6,7-dimethyl-3,4-dihydro-2H-quinoxalin-1-yl)methanone?
The canonical SMILES for (2,4-dichloro-5-fluorophenyl)-(3-ethyl-6,7-dimethyl-3,4-dihydro-2H-quinoxalin-1-yl)methanone is CCC1CN(C(=O)c2cc(F)c(Cl)cc2Cl)c2cc(C)c(C)cc2N1.
What is the InChIKey of (2,4-dichloro-5-fluorophenyl)-(3-ethyl-6,7-dimethyl-3,4-dihydro-2H-quinoxalin-1-yl)methanone?
The InChIKey is CUUXGXWBHDTNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2FN2O/c1-4-12-9-24(18-6-11(3)10(2)5-17(18)23-12)19(25)13-7-16(22)15(21)8-14(13)20/h5-8,12,23H,4,9H2,1-3H3.
What are the key properties of (2,4-dichloro-5-fluorophenyl)-(3-ethyl-6,7-dimethyl-3,4-dihydro-2H-quinoxalin-1-yl)methanone?
(2,4-dichloro-5-fluorophenyl)-(3-ethyl-6,7-dimethyl-3,4-dihydro-2H-quinoxalin-1-yl)methanone has a molecular weight of 381.28 g/mol, XLogP of 5.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichloro-5-fluorophenyl)-(3-ethyl-6,7-dimethyl-3,4-dihydro-2H-quinoxalin-1-yl)methanone is sourced from PubChem (CID 141102174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).