ethane;methyl 5-(3-chloroanilino)benzo[h]isoquinoline-8-carboxylate

C23H21ClN2O2 — CID 142525368

IUPACethane;methyl 5-(3-chloroanilino)benzo[h]isoquinoline-8-carboxylate
SMILESCC.COC(=O)c1ccc2c(c1)cc(Nc1cccc(Cl)c1)c1ccncc12
InChIInChI=1S/C21H15ClN2O2.C2H6/c1-26-21(25)13-5-6-17-14(9-13)10-20(18-7-8-23-12-19(17)18)24-16-4-2-3-15(22)11-16;1-2/h2-12,24H,1H3;1-2H3
InChIKeyFHBJWJRPLINSKN-UHFFFAOYSA-N
MW392.89 g/mol
LogP6.60
Rot. Bonds3

About ethane;methyl 5-(3-chloroanilino)benzo[h]isoquinoline-8-carboxylate

ethane;methyl 5-(3-chloroanilino)benzo[h]isoquinoline-8-carboxylate (PubChem CID 142525368) has the molecular formula C23H21ClN2O2 and a molecular weight of 392.89 g/mol. Its IUPAC name is ethane;methyl 5-(3-chloroanilino)benzo[h]isoquinoline-8-carboxylate.

Molecular Properties

Compound Nameethane;methyl 5-(3-chloroanilino)benzo[h]isoquinoline-8-carboxylate
PubChem CID142525368
Molecular FormulaC23H21ClN2O2
Molecular Weight392.89 g/mol
Exact Mass392.13
IUPAC Nameethane;methyl 5-(3-chloroanilino)benzo[h]isoquinoline-8-carboxylate
SMILESCC.COC(=O)c1ccc2c(c1)cc(Nc1cccc(Cl)c1)c1ccncc12
InChIInChI=1S/C21H15ClN2O2.C2H6/c1-26-21(25)13-5-6-17-14(9-13)10-20(18-7-8-23-12-19(17)18)24-16-4-2-3-15(22)11-16;1-2/h2-12,24H,1H3;1-2H3
InChIKeyFHBJWJRPLINSKN-UHFFFAOYSA-N
XLogP6.60
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.89
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze ethane;methyl 5-(3-chloroanilino)benzo[h]isoquinoline-8-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 ethane;methyl 5-(3-chloroanilino)benzo[h]isoquinoline-8-carboxylate?
The IUPAC name of ethane;methyl 5-(3-chloroanilino)benzo[h]isoquinoline-8-carboxylate (CID 142525368) is ethane;methyl 5-(3-chloroanilino)benzo[h]isoquinoline-8-carboxylate.
What is the SMILES notation for ethane;methyl 5-(3-chloroanilino)benzo[h]isoquinoline-8-carboxylate?
The canonical SMILES for ethane;methyl 5-(3-chloroanilino)benzo[h]isoquinoline-8-carboxylate is CC.COC(=O)c1ccc2c(c1)cc(Nc1cccc(Cl)c1)c1ccncc12.
What is the InChIKey of ethane;methyl 5-(3-chloroanilino)benzo[h]isoquinoline-8-carboxylate?
The InChIKey is FHBJWJRPLINSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O2.C2H6/c1-26-21(25)13-5-6-17-14(9-13)10-20(18-7-8-23-12-19(17)18)24-16-4-2-3-15(22)11-16;1-2/h2-12,24H,1H3;1-2H3.
What are the key properties of ethane;methyl 5-(3-chloroanilino)benzo[h]isoquinoline-8-carboxylate?
ethane;methyl 5-(3-chloroanilino)benzo[h]isoquinoline-8-carboxylate has a molecular weight of 392.89 g/mol, XLogP of 6.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 5-(3-chloroanilino)benzo[h]isoquinoline-8-carboxylate is sourced from PubChem (CID 142525368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).