methyl 3-[7-chloro-2-[(pyridine-3-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-5-yl]benzoate

C23H19ClN2O4 — CID 45166304

IUPACmethyl 3-[7-chloro-2-[(pyridine-3-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)c2cccnc2)O3)c1
InChIInChI=1S/C23H19ClN2O4/c1-29-23(28)15-5-2-4-14(8-15)17-9-18-10-19(30-21(18)20(24)11-17)13-26-22(27)16-6-3-7-25-12-16/h2-9,11-12,19H,10,13H2,1H3,(H,26,27)
InChIKeyOJGQZBXITCAXBS-UHFFFAOYSA-N
MW422.87 g/mol
LogP3.92
Rot. Bonds5

About methyl 3-[7-chloro-2-[(pyridine-3-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-5-yl]benzoate

methyl 3-[7-chloro-2-[(pyridine-3-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-5-yl]benzoate (PubChem CID 45166304) has the molecular formula C23H19ClN2O4 and a molecular weight of 422.87 g/mol. Its IUPAC name is methyl 3-[7-chloro-2-[(pyridine-3-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[7-chloro-2-[(pyridine-3-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-5-yl]benzoate
PubChem CID45166304
Molecular FormulaC23H19ClN2O4
Molecular Weight422.87 g/mol
Exact Mass422.10
IUPAC Namemethyl 3-[7-chloro-2-[(pyridine-3-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)c2cccnc2)O3)c1
InChIInChI=1S/C23H19ClN2O4/c1-29-23(28)15-5-2-4-14(8-15)17-9-18-10-19(30-21(18)20(24)11-17)13-26-22(27)16-6-3-7-25-12-16/h2-9,11-12,19H,10,13H2,1H3,(H,26,27)
InChIKeyOJGQZBXITCAXBS-UHFFFAOYSA-N
XLogP3.92
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.87
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[7-chloro-2-[(pyridine-3-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-5-yl]benzoate?
The IUPAC name of methyl 3-[7-chloro-2-[(pyridine-3-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-5-yl]benzoate (CID 45166304) is methyl 3-[7-chloro-2-[(pyridine-3-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-5-yl]benzoate.
What is the SMILES notation for methyl 3-[7-chloro-2-[(pyridine-3-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-5-yl]benzoate?
The canonical SMILES for methyl 3-[7-chloro-2-[(pyridine-3-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-5-yl]benzoate is COC(=O)c1cccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)c2cccnc2)O3)c1.
What is the InChIKey of methyl 3-[7-chloro-2-[(pyridine-3-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-5-yl]benzoate?
The InChIKey is OJGQZBXITCAXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O4/c1-29-23(28)15-5-2-4-14(8-15)17-9-18-10-19(30-21(18)20(24)11-17)13-26-22(27)16-6-3-7-25-12-16/h2-9,11-12,19H,10,13H2,1H3,(H,26,27).
What are the key properties of methyl 3-[7-chloro-2-[(pyridine-3-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-5-yl]benzoate?
methyl 3-[7-chloro-2-[(pyridine-3-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-5-yl]benzoate has a molecular weight of 422.87 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[7-chloro-2-[(pyridine-3-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-5-yl]benzoate is sourced from PubChem (CID 45166304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).