[(1R)-1-(furan-2-yl)ethyl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium

C20H18NO3+ — CID 8919746

IUPAC[(1R)-1-(furan-2-yl)ethyl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
SMILESC[C@@H]([NH2+]Cc1cc(=O)oc2ccc3ccccc3c12)c1ccco1
InChIInChI=1S/C20H17NO3/c1-13(17-7-4-10-23-17)21-12-15-11-19(22)24-18-9-8-14-5-2-3-6-16(14)20(15)18/h2-11,13,21H,12H2,1H3/p+1/t13-/m1/s1
InChIKeyZCVSAPYSAZIXLY-CYBMUJFWSA-O
MW320.37 g/mol
LogP3.36
Rot. Bonds4

About [(1R)-1-(furan-2-yl)ethyl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium

[(1R)-1-(furan-2-yl)ethyl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium (PubChem CID 8919746) has the molecular formula C20H18NO3+ and a molecular weight of 320.37 g/mol. Its IUPAC name is [(1R)-1-(furan-2-yl)ethyl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium.

Molecular Properties

Compound Name[(1R)-1-(furan-2-yl)ethyl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
PubChem CID8919746
Molecular FormulaC20H18NO3+
Molecular Weight320.37 g/mol
Exact Mass320.13
IUPAC Name[(1R)-1-(furan-2-yl)ethyl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
SMILESC[C@@H]([NH2+]Cc1cc(=O)oc2ccc3ccccc3c12)c1ccco1
InChIInChI=1S/C20H17NO3/c1-13(17-7-4-10-23-17)21-12-15-11-19(22)24-18-9-8-14-5-2-3-6-16(14)20(15)18/h2-11,13,21H,12H2,1H3/p+1/t13-/m1/s1
InChIKeyZCVSAPYSAZIXLY-CYBMUJFWSA-O
XLogP3.36
TPSA59.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 53.36
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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Related Compounds

(3-oxobenzo[f]chromen-1-yl)methyl-pentan-3-ylazanium
CID 9265625
2-(furan-2-ylmethylsulfanyl)ethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
CID 9265900
dimethyl-[(1S)-2-[(3-oxobenzo[f]chromen-1-yl)methylazaniumyl]-1-phenylethyl]azanium
CID 9256692
[2-(methylamino)-2-oxoethyl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
CID 8772091
2-(2-fluorophenyl)ethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
CID 9258156
dimethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
CID 8931831
2-(3,4-dimethoxyphenyl)ethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
CID 9256464
1-(pyrrolidin-1-ium-1-ylmethyl)benzo[f]chromen-3-one
CID 8901538
1-[(4-pentan-3-ylpyridin-1-ium-1-yl)methyl]benzo[f]chromen-3-one
CID 8877915
1-[[[(2R)-1-methoxypropan-2-yl]amino]methyl]benzo[f]chromen-3-one
CID 9265711
[(1S)-1-(3-methoxyphenyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylazaniumyl]ethyl]-dimethylazanium
CID 9263009
1-(azocan-1-ium-1-ylmethyl)benzo[f]chromen-3-one
CID 8583520

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(furan-2-yl)ethyl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium?
The IUPAC name of [(1R)-1-(furan-2-yl)ethyl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium (CID 8919746) is [(1R)-1-(furan-2-yl)ethyl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium.
What is the SMILES notation for [(1R)-1-(furan-2-yl)ethyl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium?
The canonical SMILES for [(1R)-1-(furan-2-yl)ethyl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium is C[C@@H]([NH2+]Cc1cc(=O)oc2ccc3ccccc3c12)c1ccco1.
What is the InChIKey of [(1R)-1-(furan-2-yl)ethyl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium?
The InChIKey is ZCVSAPYSAZIXLY-CYBMUJFWSA-O. The full InChI is InChI=1S/C20H17NO3/c1-13(17-7-4-10-23-17)21-12-15-11-19(22)24-18-9-8-14-5-2-3-6-16(14)20(15)18/h2-11,13,21H,12H2,1H3/p+1/t13-/m1/s1.
What are the key properties of [(1R)-1-(furan-2-yl)ethyl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium?
[(1R)-1-(furan-2-yl)ethyl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium has a molecular weight of 320.37 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(furan-2-yl)ethyl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium is sourced from PubChem (CID 8919746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).