5-[3,5-dimethoxy-4-(pyridin-4-ylmethoxy)phenyl]-8,9-dihydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one

C27H23NO7 — CID 162475835

IUPAC5-[3,5-dimethoxy-4-(pyridin-4-ylmethoxy)phenyl]-8,9-dihydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
SMILESCOc1cc(C2C3=C(COC3=O)Cc3cc4c(cc32)OCO4)cc(OC)c1OCc1ccncc1
InChIInChI=1S/C27H23NO7/c1-30-22-9-17(10-23(31-2)26(22)32-12-15-3-5-28-6-4-15)24-19-11-21-20(34-14-35-21)8-16(19)7-18-13-33-27(29)25(18)24/h3-6,8-11,24H,7,12-14H2,1-2H3
InChIKeyZTLADWGTXGVONR-UHFFFAOYSA-N
MW473.48 g/mol
LogP3.95
Rot. Bonds6

About 5-[3,5-dimethoxy-4-(pyridin-4-ylmethoxy)phenyl]-8,9-dihydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one

5-[3,5-dimethoxy-4-(pyridin-4-ylmethoxy)phenyl]-8,9-dihydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one (PubChem CID 162475835) has the molecular formula C27H23NO7 and a molecular weight of 473.48 g/mol. Its IUPAC name is 5-[3,5-dimethoxy-4-(pyridin-4-ylmethoxy)phenyl]-8,9-dihydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one.

Molecular Properties

Compound Name5-[3,5-dimethoxy-4-(pyridin-4-ylmethoxy)phenyl]-8,9-dihydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
PubChem CID162475835
Molecular FormulaC27H23NO7
Molecular Weight473.48 g/mol
Exact Mass473.15
IUPAC Name5-[3,5-dimethoxy-4-(pyridin-4-ylmethoxy)phenyl]-8,9-dihydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
SMILESCOc1cc(C2C3=C(COC3=O)Cc3cc4c(cc32)OCO4)cc(OC)c1OCc1ccncc1
InChIInChI=1S/C27H23NO7/c1-30-22-9-17(10-23(31-2)26(22)32-12-15-3-5-28-6-4-15)24-19-11-21-20(34-14-35-21)8-16(19)7-18-13-33-27(29)25(18)24/h3-6,8-11,24H,7,12-14H2,1-2H3
InChIKeyZTLADWGTXGVONR-UHFFFAOYSA-N
XLogP3.95
TPSA85.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[3,5-dimethoxy-4-(pyridin-4-ylmethoxy)phenyl]-8,9-dihydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one?
The IUPAC name of 5-[3,5-dimethoxy-4-(pyridin-4-ylmethoxy)phenyl]-8,9-dihydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one (CID 162475835) is 5-[3,5-dimethoxy-4-(pyridin-4-ylmethoxy)phenyl]-8,9-dihydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one.
What is the SMILES notation for 5-[3,5-dimethoxy-4-(pyridin-4-ylmethoxy)phenyl]-8,9-dihydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one?
The canonical SMILES for 5-[3,5-dimethoxy-4-(pyridin-4-ylmethoxy)phenyl]-8,9-dihydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one is COc1cc(C2C3=C(COC3=O)Cc3cc4c(cc32)OCO4)cc(OC)c1OCc1ccncc1.
What is the InChIKey of 5-[3,5-dimethoxy-4-(pyridin-4-ylmethoxy)phenyl]-8,9-dihydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one?
The InChIKey is ZTLADWGTXGVONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO7/c1-30-22-9-17(10-23(31-2)26(22)32-12-15-3-5-28-6-4-15)24-19-11-21-20(34-14-35-21)8-16(19)7-18-13-33-27(29)25(18)24/h3-6,8-11,24H,7,12-14H2,1-2H3.
What are the key properties of 5-[3,5-dimethoxy-4-(pyridin-4-ylmethoxy)phenyl]-8,9-dihydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one?
5-[3,5-dimethoxy-4-(pyridin-4-ylmethoxy)phenyl]-8,9-dihydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one has a molecular weight of 473.48 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-dimethoxy-4-(pyridin-4-ylmethoxy)phenyl]-8,9-dihydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one is sourced from PubChem (CID 162475835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).