diethyl-[2-(7-oxofuro[3,2-g]chromen-4-yl)oxyethyl]azanium chloride

C17H20ClNO4 — CID 5458787

IUPACdiethyl-[2-(7-oxofuro[3,2-g]chromen-4-yl)oxyethyl]azanium chloride
SMILESCC[NH+](CC)CCOc1c2ccoc2cc2oc(=O)ccc12.[Cl-]
InChIInChI=1S/C17H19NO4.ClH/c1-3-18(4-2)8-10-21-17-12-5-6-16(19)22-15(12)11-14-13(17)7-9-20-14;/h5-7,9,11H,3-4,8,10H2,1-2H3;1H
InChIKeyDWAOUXYZOSPAOH-UHFFFAOYSA-N
MW337.80 g/mol
LogP-1.15
Rot. Bonds6

About diethyl-[2-(7-oxofuro[3,2-g]chromen-4-yl)oxyethyl]azanium chloride

diethyl-[2-(7-oxofuro[3,2-g]chromen-4-yl)oxyethyl]azanium chloride (PubChem CID 5458787) has the molecular formula C17H20ClNO4 and a molecular weight of 337.80 g/mol. Its IUPAC name is diethyl-[2-(7-oxofuro[3,2-g]chromen-4-yl)oxyethyl]azanium chloride.

Molecular Properties

Compound Namediethyl-[2-(7-oxofuro[3,2-g]chromen-4-yl)oxyethyl]azanium chloride
PubChem CID5458787
Molecular FormulaC17H20ClNO4
Molecular Weight337.80 g/mol
Exact Mass337.11
IUPAC Namediethyl-[2-(7-oxofuro[3,2-g]chromen-4-yl)oxyethyl]azanium chloride
SMILESCC[NH+](CC)CCOc1c2ccoc2cc2oc(=O)ccc12.[Cl-]
InChIInChI=1S/C17H19NO4.ClH/c1-3-18(4-2)8-10-21-17-12-5-6-16(19)22-15(12)11-14-13(17)7-9-20-14;/h5-7,9,11H,3-4,8,10H2,1-2H3;1H
InChIKeyDWAOUXYZOSPAOH-UHFFFAOYSA-N
XLogP-1.15
TPSA57.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.80
LogP ≤ 5-1.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl-[2-(7-oxofuro[3,2-g]chromen-4-yl)oxyethyl]azanium chloride?
The IUPAC name of diethyl-[2-(7-oxofuro[3,2-g]chromen-4-yl)oxyethyl]azanium chloride (CID 5458787) is diethyl-[2-(7-oxofuro[3,2-g]chromen-4-yl)oxyethyl]azanium chloride.
What is the SMILES notation for diethyl-[2-(7-oxofuro[3,2-g]chromen-4-yl)oxyethyl]azanium chloride?
The canonical SMILES for diethyl-[2-(7-oxofuro[3,2-g]chromen-4-yl)oxyethyl]azanium chloride is CC[NH+](CC)CCOc1c2ccoc2cc2oc(=O)ccc12.[Cl-].
What is the InChIKey of diethyl-[2-(7-oxofuro[3,2-g]chromen-4-yl)oxyethyl]azanium chloride?
The InChIKey is DWAOUXYZOSPAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4.ClH/c1-3-18(4-2)8-10-21-17-12-5-6-16(19)22-15(12)11-14-13(17)7-9-20-14;/h5-7,9,11H,3-4,8,10H2,1-2H3;1H.
What are the key properties of diethyl-[2-(7-oxofuro[3,2-g]chromen-4-yl)oxyethyl]azanium chloride?
diethyl-[2-(7-oxofuro[3,2-g]chromen-4-yl)oxyethyl]azanium chloride has a molecular weight of 337.80 g/mol, XLogP of -1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-(7-oxofuro[3,2-g]chromen-4-yl)oxyethyl]azanium chloride is sourced from PubChem (CID 5458787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).