6-[[3-(4-hydroxyoxan-4-yl)phenyl]methoxy]-9-pyridin-3-yl-1H-benzo[f][2]benzofuran-3-one

C29H25NO5 — CID 15283094

IUPAC6-[[3-(4-hydroxyoxan-4-yl)phenyl]methoxy]-9-pyridin-3-yl-1H-benzo[f][2]benzofuran-3-one
SMILESO=C1OCc2c1cc1cc(OCc3cccc(C4(O)CCOCC4)c3)ccc1c2-c1cccnc1
InChIInChI=1S/C29H25NO5/c31-28-25-15-21-14-23(6-7-24(21)27(26(25)18-35-28)20-4-2-10-30-16-20)34-17-19-3-1-5-22(13-19)29(32)8-11-33-12-9-29/h1-7,10,13-16,32H,8-9,11-12,17-18H2
InChIKeyZGAZRCIVDSNGIC-UHFFFAOYSA-N
MW467.52 g/mol
LogP5.15
Rot. Bonds5

About 6-[[3-(4-hydroxyoxan-4-yl)phenyl]methoxy]-9-pyridin-3-yl-1H-benzo[f][2]benzofuran-3-one

6-[[3-(4-hydroxyoxan-4-yl)phenyl]methoxy]-9-pyridin-3-yl-1H-benzo[f][2]benzofuran-3-one (PubChem CID 15283094) has the molecular formula C29H25NO5 and a molecular weight of 467.52 g/mol. Its IUPAC name is 6-[[3-(4-hydroxyoxan-4-yl)phenyl]methoxy]-9-pyridin-3-yl-1H-benzo[f][2]benzofuran-3-one.

Molecular Properties

Compound Name6-[[3-(4-hydroxyoxan-4-yl)phenyl]methoxy]-9-pyridin-3-yl-1H-benzo[f][2]benzofuran-3-one
PubChem CID15283094
Molecular FormulaC29H25NO5
Molecular Weight467.52 g/mol
Exact Mass467.17
IUPAC Name6-[[3-(4-hydroxyoxan-4-yl)phenyl]methoxy]-9-pyridin-3-yl-1H-benzo[f][2]benzofuran-3-one
SMILESO=C1OCc2c1cc1cc(OCc3cccc(C4(O)CCOCC4)c3)ccc1c2-c1cccnc1
InChIInChI=1S/C29H25NO5/c31-28-25-15-21-14-23(6-7-24(21)27(26(25)18-35-28)20-4-2-10-30-16-20)34-17-19-3-1-5-22(13-19)29(32)8-11-33-12-9-29/h1-7,10,13-16,32H,8-9,11-12,17-18H2
InChIKeyZGAZRCIVDSNGIC-UHFFFAOYSA-N
XLogP5.15
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.52
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-(4-hydroxyoxan-4-yl)phenyl]methoxy]-9-pyridin-3-yl-1H-benzo[f][2]benzofuran-3-one?
The IUPAC name of 6-[[3-(4-hydroxyoxan-4-yl)phenyl]methoxy]-9-pyridin-3-yl-1H-benzo[f][2]benzofuran-3-one (CID 15283094) is 6-[[3-(4-hydroxyoxan-4-yl)phenyl]methoxy]-9-pyridin-3-yl-1H-benzo[f][2]benzofuran-3-one.
What is the SMILES notation for 6-[[3-(4-hydroxyoxan-4-yl)phenyl]methoxy]-9-pyridin-3-yl-1H-benzo[f][2]benzofuran-3-one?
The canonical SMILES for 6-[[3-(4-hydroxyoxan-4-yl)phenyl]methoxy]-9-pyridin-3-yl-1H-benzo[f][2]benzofuran-3-one is O=C1OCc2c1cc1cc(OCc3cccc(C4(O)CCOCC4)c3)ccc1c2-c1cccnc1.
What is the InChIKey of 6-[[3-(4-hydroxyoxan-4-yl)phenyl]methoxy]-9-pyridin-3-yl-1H-benzo[f][2]benzofuran-3-one?
The InChIKey is ZGAZRCIVDSNGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO5/c31-28-25-15-21-14-23(6-7-24(21)27(26(25)18-35-28)20-4-2-10-30-16-20)34-17-19-3-1-5-22(13-19)29(32)8-11-33-12-9-29/h1-7,10,13-16,32H,8-9,11-12,17-18H2.
What are the key properties of 6-[[3-(4-hydroxyoxan-4-yl)phenyl]methoxy]-9-pyridin-3-yl-1H-benzo[f][2]benzofuran-3-one?
6-[[3-(4-hydroxyoxan-4-yl)phenyl]methoxy]-9-pyridin-3-yl-1H-benzo[f][2]benzofuran-3-one has a molecular weight of 467.52 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(4-hydroxyoxan-4-yl)phenyl]methoxy]-9-pyridin-3-yl-1H-benzo[f][2]benzofuran-3-one is sourced from PubChem (CID 15283094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).