ethyl 4-(2,4-dichloro-5-fluorobenzoyl)-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate

C22H23Cl2FN2O3 — CID 58656605

IUPACethyl 4-(2,4-dichloro-5-fluorobenzoyl)-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCCOC(=O)N1c2cc(C)c(C)cc2N(C(=O)c2cc(F)c(Cl)cc2Cl)CC1CC
InChIInChI=1S/C22H23Cl2FN2O3/c1-5-14-11-26(21(28)15-9-18(25)17(24)10-16(15)23)19-7-12(3)13(4)8-20(19)27(14)22(29)30-6-2/h7-10,14H,5-6,11H2,1-4H3
InChIKeyZSINWDHJVATJNG-UHFFFAOYSA-N
MW453.34 g/mol
LogP6.15
Rot. Bonds3

About ethyl 4-(2,4-dichloro-5-fluorobenzoyl)-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate

ethyl 4-(2,4-dichloro-5-fluorobenzoyl)-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 58656605) has the molecular formula C22H23Cl2FN2O3 and a molecular weight of 453.34 g/mol. Its IUPAC name is ethyl 4-(2,4-dichloro-5-fluorobenzoyl)-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,4-dichloro-5-fluorobenzoyl)-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID58656605
Molecular FormulaC22H23Cl2FN2O3
Molecular Weight453.34 g/mol
Exact Mass452.11
IUPAC Nameethyl 4-(2,4-dichloro-5-fluorobenzoyl)-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCCOC(=O)N1c2cc(C)c(C)cc2N(C(=O)c2cc(F)c(Cl)cc2Cl)CC1CC
InChIInChI=1S/C22H23Cl2FN2O3/c1-5-14-11-26(21(28)15-9-18(25)17(24)10-16(15)23)19-7-12(3)13(4)8-20(19)27(14)22(29)30-6-2/h7-10,14H,5-6,11H2,1-4H3
InChIKeyZSINWDHJVATJNG-UHFFFAOYSA-N
XLogP6.15
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.34
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 4-(2,4-dichloro-5-fluorobenzoyl)-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,4-dichloro-5-fluorobenzoyl)-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of ethyl 4-(2,4-dichloro-5-fluorobenzoyl)-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate (CID 58656605) is ethyl 4-(2,4-dichloro-5-fluorobenzoyl)-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for ethyl 4-(2,4-dichloro-5-fluorobenzoyl)-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for ethyl 4-(2,4-dichloro-5-fluorobenzoyl)-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate is CCOC(=O)N1c2cc(C)c(C)cc2N(C(=O)c2cc(F)c(Cl)cc2Cl)CC1CC.
What is the InChIKey of ethyl 4-(2,4-dichloro-5-fluorobenzoyl)-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is ZSINWDHJVATJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2FN2O3/c1-5-14-11-26(21(28)15-9-18(25)17(24)10-16(15)23)19-7-12(3)13(4)8-20(19)27(14)22(29)30-6-2/h7-10,14H,5-6,11H2,1-4H3.
What are the key properties of ethyl 4-(2,4-dichloro-5-fluorobenzoyl)-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate?
ethyl 4-(2,4-dichloro-5-fluorobenzoyl)-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 453.34 g/mol, XLogP of 6.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,4-dichloro-5-fluorobenzoyl)-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 58656605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).