[6-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)-1,3-benzodioxol-5-yl] pyridine-2-carboxylate

C27H19NO8 — CID 165394316

IUPAC[6-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)-1,3-benzodioxol-5-yl] pyridine-2-carboxylate
SMILESCOc1cc2cc3c(c(-c4cc5c(cc4OC(=O)c4ccccn4)OCO5)c2cc1OC)C(=O)OC3
InChIInChI=1S/C27H19NO8/c1-31-20-8-14-7-15-12-33-27(30)24(15)25(16(14)9-21(20)32-2)17-10-22-23(35-13-34-22)11-19(17)36-26(29)18-5-3-4-6-28-18/h3-11H,12-13H2,1-2H3
InChIKeyUIZSIPLBYJJJTK-UHFFFAOYSA-N
MW485.45 g/mol
LogP4.54
Rot. Bonds5

About [6-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)-1,3-benzodioxol-5-yl] pyridine-2-carboxylate

[6-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)-1,3-benzodioxol-5-yl] pyridine-2-carboxylate (PubChem CID 165394316) has the molecular formula C27H19NO8 and a molecular weight of 485.45 g/mol. Its IUPAC name is [6-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)-1,3-benzodioxol-5-yl] pyridine-2-carboxylate.

Molecular Properties

Compound Name[6-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)-1,3-benzodioxol-5-yl] pyridine-2-carboxylate
PubChem CID165394316
Molecular FormulaC27H19NO8
Molecular Weight485.45 g/mol
Exact Mass485.11
IUPAC Name[6-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)-1,3-benzodioxol-5-yl] pyridine-2-carboxylate
SMILESCOc1cc2cc3c(c(-c4cc5c(cc4OC(=O)c4ccccn4)OCO5)c2cc1OC)C(=O)OC3
InChIInChI=1S/C27H19NO8/c1-31-20-8-14-7-15-12-33-27(30)24(15)25(16(14)9-21(20)32-2)17-10-22-23(35-13-34-22)11-19(17)36-26(29)18-5-3-4-6-28-18/h3-11H,12-13H2,1-2H3
InChIKeyUIZSIPLBYJJJTK-UHFFFAOYSA-N
XLogP4.54
TPSA102.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.45
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

Oxonantenine
CID 3084224
Dicentrinone
CID 177744
Oxocalycinine
CID 135540944
7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-17-hydroxy-12-(4-hydroxy-3-methoxyphenyl)-8,16-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one
CID 162643220
7-hydroxy-12-(4-hydroxy-3-methoxyphenyl)-8,16-dimethoxy-17-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one
CID 162647673
17-hydroxy-12-(4-hydroxy-3-methoxyphenyl)-8,16-dimethoxy-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one
CID 162648072
12-[4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-methoxyphenyl]-7,17-dihydroxy-8,16-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one
CID 162648524
17-hydroxy-12-(4-hydroxy-3-methoxyphenyl)-8,16-dimethoxy-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one
CID 162650145
17-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-7-hydroxy-12-(4-hydroxy-3-methoxyphenyl)-8,16-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one
CID 162654453
7,17-dihydroxy-8,16-dimethoxy-12-[3-methoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one
CID 162664788
7,17-dihydroxy-8,16-dimethoxy-12-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one
CID 162668887
7,17-dihydroxy-8,16-dimethoxy-12-[3-methoxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one
CID 162677459

Frequently Asked Questions

What is the IUPAC name of [6-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)-1,3-benzodioxol-5-yl] pyridine-2-carboxylate?
The IUPAC name of [6-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)-1,3-benzodioxol-5-yl] pyridine-2-carboxylate (CID 165394316) is [6-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)-1,3-benzodioxol-5-yl] pyridine-2-carboxylate.
What is the SMILES notation for [6-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)-1,3-benzodioxol-5-yl] pyridine-2-carboxylate?
The canonical SMILES for [6-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)-1,3-benzodioxol-5-yl] pyridine-2-carboxylate is COc1cc2cc3c(c(-c4cc5c(cc4OC(=O)c4ccccn4)OCO5)c2cc1OC)C(=O)OC3.
What is the InChIKey of [6-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)-1,3-benzodioxol-5-yl] pyridine-2-carboxylate?
The InChIKey is UIZSIPLBYJJJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19NO8/c1-31-20-8-14-7-15-12-33-27(30)24(15)25(16(14)9-21(20)32-2)17-10-22-23(35-13-34-22)11-19(17)36-26(29)18-5-3-4-6-28-18/h3-11H,12-13H2,1-2H3.
What are the key properties of [6-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)-1,3-benzodioxol-5-yl] pyridine-2-carboxylate?
[6-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)-1,3-benzodioxol-5-yl] pyridine-2-carboxylate has a molecular weight of 485.45 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)-1,3-benzodioxol-5-yl] pyridine-2-carboxylate is sourced from PubChem (CID 165394316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).