ethyl-[(3-fluorophenyl)methyl]-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]azanium

C20H21FNO3+ — CID 8744094

IUPACethyl-[(3-fluorophenyl)methyl]-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]azanium
SMILESCC[NH+](Cc1cccc(F)c1)Cc1cc(=O)oc2c(C)c(O)ccc12
InChIInChI=1S/C20H20FNO3/c1-3-22(11-14-5-4-6-16(21)9-14)12-15-10-19(24)25-20-13(2)18(23)8-7-17(15)20/h4-10,23H,3,11-12H2,1-2H3/p+1
InChIKeyBFCZOKVLLACRDW-UHFFFAOYSA-O
MW342.39 g/mol
LogP2.55
Rot. Bonds5

About ethyl-[(3-fluorophenyl)methyl]-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]azanium

ethyl-[(3-fluorophenyl)methyl]-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]azanium (PubChem CID 8744094) has the molecular formula C20H21FNO3+ and a molecular weight of 342.39 g/mol. Its IUPAC name is ethyl-[(3-fluorophenyl)methyl]-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]azanium.

Molecular Properties

Compound Nameethyl-[(3-fluorophenyl)methyl]-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]azanium
PubChem CID8744094
Molecular FormulaC20H21FNO3+
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Nameethyl-[(3-fluorophenyl)methyl]-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]azanium
SMILESCC[NH+](Cc1cccc(F)c1)Cc1cc(=O)oc2c(C)c(O)ccc12
InChIInChI=1S/C20H20FNO3/c1-3-22(11-14-5-4-6-16(21)9-14)12-15-10-19(24)25-20-13(2)18(23)8-7-17(15)20/h4-10,23H,3,11-12H2,1-2H3/p+1
InChIKeyBFCZOKVLLACRDW-UHFFFAOYSA-O
XLogP2.55
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethyl-[(3-fluorophenyl)methyl]azanium
CID 8744064
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 2-(3-fluorophenoxy)acetate
CID 8913913
4-[(2,5-difluorophenyl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 8870748
ethyl-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl]-[(3-fluoro-4-methoxyphenyl)methyl]azanium
CID 9349393
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-bromobenzoate
CID 7959085
4-[(4-benzyl-1,4-diazepan-1-yl)methyl]-7-hydroxy-8-methylchromen-2-one
CID 31270944
2-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]isoindole-1,3-dione
CID 18421403
7-hydroxy-8-methyl-4-[(2-methylphenyl)sulfanylmethyl]chromen-2-one
CID 52728159
4-[[2-(2-fluorophenyl)ethylamino]methyl]-7-hydroxy-8-methylchromen-2-one
CID 9258181
4-[[cyclohexyl(methyl)amino]methyl]-7-hydroxy-8-methylchromen-2-one
CID 27134592
[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]azanium
CID 8992565
7-hydroxy-8-methyl-4-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]chromen-2-one
CID 8605334

Frequently Asked Questions

What is the IUPAC name of ethyl-[(3-fluorophenyl)methyl]-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]azanium?
The IUPAC name of ethyl-[(3-fluorophenyl)methyl]-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]azanium (CID 8744094) is ethyl-[(3-fluorophenyl)methyl]-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]azanium.
What is the SMILES notation for ethyl-[(3-fluorophenyl)methyl]-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]azanium?
The canonical SMILES for ethyl-[(3-fluorophenyl)methyl]-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]azanium is CC[NH+](Cc1cccc(F)c1)Cc1cc(=O)oc2c(C)c(O)ccc12.
What is the InChIKey of ethyl-[(3-fluorophenyl)methyl]-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]azanium?
The InChIKey is BFCZOKVLLACRDW-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H20FNO3/c1-3-22(11-14-5-4-6-16(21)9-14)12-15-10-19(24)25-20-13(2)18(23)8-7-17(15)20/h4-10,23H,3,11-12H2,1-2H3/p+1.
What are the key properties of ethyl-[(3-fluorophenyl)methyl]-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]azanium?
ethyl-[(3-fluorophenyl)methyl]-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]azanium has a molecular weight of 342.39 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[(3-fluorophenyl)methyl]-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]azanium is sourced from PubChem (CID 8744094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).