methyl-[(5-methylfuran-2-yl)methyl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium

C21H20NO3+ — CID 9101967

IUPACmethyl-[(5-methylfuran-2-yl)methyl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
SMILESCc1ccc(C[NH+](C)Cc2cc(=O)oc3ccc4ccccc4c23)o1
InChIInChI=1S/C21H19NO3/c1-14-7-9-17(24-14)13-22(2)12-16-11-20(23)25-19-10-8-15-5-3-4-6-18(15)21(16)19/h3-11H,12-13H2,1-2H3/p+1
InChIKeyWJALPFQFLLQKCJ-UHFFFAOYSA-O
MW334.40 g/mol
LogP3.06
Rot. Bonds4

About methyl-[(5-methylfuran-2-yl)methyl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium

methyl-[(5-methylfuran-2-yl)methyl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium (PubChem CID 9101967) has the molecular formula C21H20NO3+ and a molecular weight of 334.40 g/mol. Its IUPAC name is methyl-[(5-methylfuran-2-yl)methyl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium.

Molecular Properties

Compound Namemethyl-[(5-methylfuran-2-yl)methyl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
PubChem CID9101967
Molecular FormulaC21H20NO3+
Molecular Weight334.40 g/mol
Exact Mass334.14
IUPAC Namemethyl-[(5-methylfuran-2-yl)methyl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
SMILESCc1ccc(C[NH+](C)Cc2cc(=O)oc3ccc4ccccc4c23)o1
InChIInChI=1S/C21H19NO3/c1-14-7-9-17(24-14)13-22(2)12-16-11-20(23)25-19-10-8-15-5-3-4-6-18(15)21(16)19/h3-11H,12-13H2,1-2H3/p+1
InChIKeyWJALPFQFLLQKCJ-UHFFFAOYSA-O
XLogP3.06
TPSA47.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl-[(5-methylfuran-2-yl)methyl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium?
The IUPAC name of methyl-[(5-methylfuran-2-yl)methyl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium (CID 9101967) is methyl-[(5-methylfuran-2-yl)methyl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium.
What is the SMILES notation for methyl-[(5-methylfuran-2-yl)methyl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium?
The canonical SMILES for methyl-[(5-methylfuran-2-yl)methyl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium is Cc1ccc(C[NH+](C)Cc2cc(=O)oc3ccc4ccccc4c23)o1.
What is the InChIKey of methyl-[(5-methylfuran-2-yl)methyl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium?
The InChIKey is WJALPFQFLLQKCJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H19NO3/c1-14-7-9-17(24-14)13-22(2)12-16-11-20(23)25-19-10-8-15-5-3-4-6-18(15)21(16)19/h3-11H,12-13H2,1-2H3/p+1.
What are the key properties of methyl-[(5-methylfuran-2-yl)methyl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium?
methyl-[(5-methylfuran-2-yl)methyl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium has a molecular weight of 334.40 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[(5-methylfuran-2-yl)methyl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium is sourced from PubChem (CID 9101967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).