9-[6-[butyl(methyl)amino]-3-pyridinyl]-4,6,7-trimethoxy-1H-benzo[f][2]benzofuran-3-one

C25H28N2O5 — CID 165394406

IUPAC9-[6-[butyl(methyl)amino]-3-pyridinyl]-4,6,7-trimethoxy-1H-benzo[f][2]benzofuran-3-one
SMILESCCCCN(C)c1ccc(-c2c3c(c(OC)c4cc(OC)c(OC)cc24)C(=O)OC3)cn1
InChIInChI=1S/C25H28N2O5/c1-6-7-10-27(2)21-9-8-15(13-26-21)22-16-11-19(29-3)20(30-4)12-17(16)24(31-5)23-18(22)14-32-25(23)28/h8-9,11-13H,6-7,10,14H2,1-5H3
InChIKeyLHDHOWSUNSFWAA-UHFFFAOYSA-N
MW436.51 g/mol
LogP4.83
Rot. Bonds8

About 9-[6-[butyl(methyl)amino]-3-pyridinyl]-4,6,7-trimethoxy-1H-benzo[f][2]benzofuran-3-one

9-[6-[butyl(methyl)amino]-3-pyridinyl]-4,6,7-trimethoxy-1H-benzo[f][2]benzofuran-3-one (PubChem CID 165394406) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is 9-[6-[butyl(methyl)amino]-3-pyridinyl]-4,6,7-trimethoxy-1H-benzo[f][2]benzofuran-3-one.

Molecular Properties

Compound Name9-[6-[butyl(methyl)amino]-3-pyridinyl]-4,6,7-trimethoxy-1H-benzo[f][2]benzofuran-3-one
PubChem CID165394406
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Name9-[6-[butyl(methyl)amino]-3-pyridinyl]-4,6,7-trimethoxy-1H-benzo[f][2]benzofuran-3-one
SMILESCCCCN(C)c1ccc(-c2c3c(c(OC)c4cc(OC)c(OC)cc24)C(=O)OC3)cn1
InChIInChI=1S/C25H28N2O5/c1-6-7-10-27(2)21-9-8-15(13-26-21)22-16-11-19(29-3)20(30-4)12-17(16)24(31-5)23-18(22)14-32-25(23)28/h8-9,11-13H,6-7,10,14H2,1-5H3
InChIKeyLHDHOWSUNSFWAA-UHFFFAOYSA-N
XLogP4.83
TPSA70.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-[6-[butyl(methyl)amino]-3-pyridinyl]-4,6,7-trimethoxy-1H-benzo[f][2]benzofuran-3-one?
The IUPAC name of 9-[6-[butyl(methyl)amino]-3-pyridinyl]-4,6,7-trimethoxy-1H-benzo[f][2]benzofuran-3-one (CID 165394406) is 9-[6-[butyl(methyl)amino]-3-pyridinyl]-4,6,7-trimethoxy-1H-benzo[f][2]benzofuran-3-one.
What is the SMILES notation for 9-[6-[butyl(methyl)amino]-3-pyridinyl]-4,6,7-trimethoxy-1H-benzo[f][2]benzofuran-3-one?
The canonical SMILES for 9-[6-[butyl(methyl)amino]-3-pyridinyl]-4,6,7-trimethoxy-1H-benzo[f][2]benzofuran-3-one is CCCCN(C)c1ccc(-c2c3c(c(OC)c4cc(OC)c(OC)cc24)C(=O)OC3)cn1.
What is the InChIKey of 9-[6-[butyl(methyl)amino]-3-pyridinyl]-4,6,7-trimethoxy-1H-benzo[f][2]benzofuran-3-one?
The InChIKey is LHDHOWSUNSFWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-6-7-10-27(2)21-9-8-15(13-26-21)22-16-11-19(29-3)20(30-4)12-17(16)24(31-5)23-18(22)14-32-25(23)28/h8-9,11-13H,6-7,10,14H2,1-5H3.
What are the key properties of 9-[6-[butyl(methyl)amino]-3-pyridinyl]-4,6,7-trimethoxy-1H-benzo[f][2]benzofuran-3-one?
9-[6-[butyl(methyl)amino]-3-pyridinyl]-4,6,7-trimethoxy-1H-benzo[f][2]benzofuran-3-one has a molecular weight of 436.51 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-[butyl(methyl)amino]-3-pyridinyl]-4,6,7-trimethoxy-1H-benzo[f][2]benzofuran-3-one is sourced from PubChem (CID 165394406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).