methyl 2-(5-chloro-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

C20H16ClNO4 — CID 78824689

IUPACmethyl 2-(5-chloro-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2CN1C(=O)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C20H16ClNO4/c1-25-20(24)16-9-12-4-2-3-5-13(12)11-22(16)19(23)18-10-14-8-15(21)6-7-17(14)26-18/h2-8,10,16H,9,11H2,1H3
InChIKeyZMLCCHLTDFNJJG-UHFFFAOYSA-N
MW369.80 g/mol
LogP3.83
Rot. Bonds2

About methyl 2-(5-chloro-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl 2-(5-chloro-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 78824689) has the molecular formula C20H16ClNO4 and a molecular weight of 369.80 g/mol. Its IUPAC name is methyl 2-(5-chloro-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(5-chloro-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID78824689
Molecular FormulaC20H16ClNO4
Molecular Weight369.80 g/mol
Exact Mass369.08
IUPAC Namemethyl 2-(5-chloro-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2CN1C(=O)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C20H16ClNO4/c1-25-20(24)16-9-12-4-2-3-5-13(12)11-22(16)19(23)18-10-14-8-15(21)6-7-17(14)26-18/h2-8,10,16H,9,11H2,1H3
InChIKeyZMLCCHLTDFNJJG-UHFFFAOYSA-N
XLogP3.83
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.80
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-(5-chloro-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-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 methyl 2-(5-chloro-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 2-(5-chloro-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 78824689) is methyl 2-(5-chloro-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-(5-chloro-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-(5-chloro-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)C1Cc2ccccc2CN1C(=O)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of methyl 2-(5-chloro-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is ZMLCCHLTDFNJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO4/c1-25-20(24)16-9-12-4-2-3-5-13(12)11-22(16)19(23)18-10-14-8-15(21)6-7-17(14)26-18/h2-8,10,16H,9,11H2,1H3.
What are the key properties of methyl 2-(5-chloro-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl 2-(5-chloro-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 369.80 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-chloro-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 78824689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).