methyl 5-chloro-2-[(1-oxo-2,7-naphthyridin-2-yl)methyl]-1-benzofuran-7-carboxylate;methyl 4-methylpyridine-3-carboxylate

C27H22ClN3O6 — CID 175764930

IUPACmethyl 5-chloro-2-[(1-oxo-2,7-naphthyridin-2-yl)methyl]-1-benzofuran-7-carboxylate;methyl 4-methylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(Cl)cc2cc(Cn3ccc4ccncc4c3=O)oc12.COC(=O)c1cnccc1C
InChIInChI=1S/C19H13ClN2O4.C8H9NO2/c1-25-19(24)15-8-13(20)6-12-7-14(26-17(12)15)10-22-5-3-11-2-4-21-9-16(11)18(22)23;1-6-3-4-9-5-7(6)8(10)11-2/h2-9H,10H2,1H3;3-5H,1-2H3
InChIKeyFNFCPVMZXNZPLK-UHFFFAOYSA-N
MW519.94 g/mol
LogP4.81
Rot. Bonds4

About methyl 5-chloro-2-[(1-oxo-2,7-naphthyridin-2-yl)methyl]-1-benzofuran-7-carboxylate;methyl 4-methylpyridine-3-carboxylate

methyl 5-chloro-2-[(1-oxo-2,7-naphthyridin-2-yl)methyl]-1-benzofuran-7-carboxylate;methyl 4-methylpyridine-3-carboxylate (PubChem CID 175764930) has the molecular formula C27H22ClN3O6 and a molecular weight of 519.94 g/mol. Its IUPAC name is methyl 5-chloro-2-[(1-oxo-2,7-naphthyridin-2-yl)methyl]-1-benzofuran-7-carboxylate;methyl 4-methylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-2-[(1-oxo-2,7-naphthyridin-2-yl)methyl]-1-benzofuran-7-carboxylate;methyl 4-methylpyridine-3-carboxylate
PubChem CID175764930
Molecular FormulaC27H22ClN3O6
Molecular Weight519.94 g/mol
Exact Mass519.12
IUPAC Namemethyl 5-chloro-2-[(1-oxo-2,7-naphthyridin-2-yl)methyl]-1-benzofuran-7-carboxylate;methyl 4-methylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(Cl)cc2cc(Cn3ccc4ccncc4c3=O)oc12.COC(=O)c1cnccc1C
InChIInChI=1S/C19H13ClN2O4.C8H9NO2/c1-25-19(24)15-8-13(20)6-12-7-14(26-17(12)15)10-22-5-3-11-2-4-21-9-16(11)18(22)23;1-6-3-4-9-5-7(6)8(10)11-2/h2-9H,10H2,1H3;3-5H,1-2H3
InChIKeyFNFCPVMZXNZPLK-UHFFFAOYSA-N
XLogP4.81
TPSA113.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.94
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-[(1-oxo-2,7-naphthyridin-2-yl)methyl]-1-benzofuran-7-carboxylate;methyl 4-methylpyridine-3-carboxylate?
The IUPAC name of methyl 5-chloro-2-[(1-oxo-2,7-naphthyridin-2-yl)methyl]-1-benzofuran-7-carboxylate;methyl 4-methylpyridine-3-carboxylate (CID 175764930) is methyl 5-chloro-2-[(1-oxo-2,7-naphthyridin-2-yl)methyl]-1-benzofuran-7-carboxylate;methyl 4-methylpyridine-3-carboxylate.
What is the SMILES notation for methyl 5-chloro-2-[(1-oxo-2,7-naphthyridin-2-yl)methyl]-1-benzofuran-7-carboxylate;methyl 4-methylpyridine-3-carboxylate?
The canonical SMILES for methyl 5-chloro-2-[(1-oxo-2,7-naphthyridin-2-yl)methyl]-1-benzofuran-7-carboxylate;methyl 4-methylpyridine-3-carboxylate is COC(=O)c1cc(Cl)cc2cc(Cn3ccc4ccncc4c3=O)oc12.COC(=O)c1cnccc1C.
What is the InChIKey of methyl 5-chloro-2-[(1-oxo-2,7-naphthyridin-2-yl)methyl]-1-benzofuran-7-carboxylate;methyl 4-methylpyridine-3-carboxylate?
The InChIKey is FNFCPVMZXNZPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN2O4.C8H9NO2/c1-25-19(24)15-8-13(20)6-12-7-14(26-17(12)15)10-22-5-3-11-2-4-21-9-16(11)18(22)23;1-6-3-4-9-5-7(6)8(10)11-2/h2-9H,10H2,1H3;3-5H,1-2H3.
What are the key properties of methyl 5-chloro-2-[(1-oxo-2,7-naphthyridin-2-yl)methyl]-1-benzofuran-7-carboxylate;methyl 4-methylpyridine-3-carboxylate?
methyl 5-chloro-2-[(1-oxo-2,7-naphthyridin-2-yl)methyl]-1-benzofuran-7-carboxylate;methyl 4-methylpyridine-3-carboxylate has a molecular weight of 519.94 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-[(1-oxo-2,7-naphthyridin-2-yl)methyl]-1-benzofuran-7-carboxylate;methyl 4-methylpyridine-3-carboxylate is sourced from PubChem (CID 175764930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).