8-hydroxy-9-(piperidin-1-ylmethyl)-[1]benzofuro[3,2-c]chromen-6-one

C21H19NO4 — CID 155511467

IUPAC8-hydroxy-9-(piperidin-1-ylmethyl)-[1]benzofuro[3,2-c]chromen-6-one
SMILESO=c1oc2ccccc2c2oc3cc(CN4CCCCC4)c(O)cc3c12
InChIInChI=1S/C21H19NO4/c23-16-11-15-18(10-13(16)12-22-8-4-1-5-9-22)25-20-14-6-2-3-7-17(14)26-21(24)19(15)20/h2-3,6-7,10-11,23H,1,4-5,8-9,12H2
InChIKeyYBDPWHRWGQWPCB-UHFFFAOYSA-N
MW349.39 g/mol
LogP4.38
Rot. Bonds2

About 8-hydroxy-9-(piperidin-1-ylmethyl)-[1]benzofuro[3,2-c]chromen-6-one

8-hydroxy-9-(piperidin-1-ylmethyl)-[1]benzofuro[3,2-c]chromen-6-one (PubChem CID 155511467) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is 8-hydroxy-9-(piperidin-1-ylmethyl)-[1]benzofuro[3,2-c]chromen-6-one.

Molecular Properties

Compound Name8-hydroxy-9-(piperidin-1-ylmethyl)-[1]benzofuro[3,2-c]chromen-6-one
PubChem CID155511467
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Name8-hydroxy-9-(piperidin-1-ylmethyl)-[1]benzofuro[3,2-c]chromen-6-one
SMILESO=c1oc2ccccc2c2oc3cc(CN4CCCCC4)c(O)cc3c12
InChIInChI=1S/C21H19NO4/c23-16-11-15-18(10-13(16)12-22-8-4-1-5-9-22)25-20-14-6-2-3-7-17(14)26-21(24)19(15)20/h2-3,6-7,10-11,23H,1,4-5,8-9,12H2
InChIKeyYBDPWHRWGQWPCB-UHFFFAOYSA-N
XLogP4.38
TPSA66.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-9-(piperidin-1-ylmethyl)-[1]benzofuro[3,2-c]chromen-6-one?
The IUPAC name of 8-hydroxy-9-(piperidin-1-ylmethyl)-[1]benzofuro[3,2-c]chromen-6-one (CID 155511467) is 8-hydroxy-9-(piperidin-1-ylmethyl)-[1]benzofuro[3,2-c]chromen-6-one.
What is the SMILES notation for 8-hydroxy-9-(piperidin-1-ylmethyl)-[1]benzofuro[3,2-c]chromen-6-one?
The canonical SMILES for 8-hydroxy-9-(piperidin-1-ylmethyl)-[1]benzofuro[3,2-c]chromen-6-one is O=c1oc2ccccc2c2oc3cc(CN4CCCCC4)c(O)cc3c12.
What is the InChIKey of 8-hydroxy-9-(piperidin-1-ylmethyl)-[1]benzofuro[3,2-c]chromen-6-one?
The InChIKey is YBDPWHRWGQWPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4/c23-16-11-15-18(10-13(16)12-22-8-4-1-5-9-22)25-20-14-6-2-3-7-17(14)26-21(24)19(15)20/h2-3,6-7,10-11,23H,1,4-5,8-9,12H2.
What are the key properties of 8-hydroxy-9-(piperidin-1-ylmethyl)-[1]benzofuro[3,2-c]chromen-6-one?
8-hydroxy-9-(piperidin-1-ylmethyl)-[1]benzofuro[3,2-c]chromen-6-one has a molecular weight of 349.39 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-9-(piperidin-1-ylmethyl)-[1]benzofuro[3,2-c]chromen-6-one is sourced from PubChem (CID 155511467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).