ethyl-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl]-[(3-fluoro-4-methoxyphenyl)methyl]azanium

C22H25FNO4+ — CID 9349393

IUPACethyl-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl]-[(3-fluoro-4-methoxyphenyl)methyl]azanium
SMILESCCc1cc2c(C[NH+](CC)Cc3ccc(OC)c(F)c3)cc(=O)oc2cc1O
InChIInChI=1S/C22H24FNO4/c1-4-15-9-17-16(10-22(26)28-21(17)11-19(15)25)13-24(5-2)12-14-6-7-20(27-3)18(23)8-14/h6-11,25H,4-5,12-13H2,1-3H3/p+1
InChIKeyQXACBASSVAOVPN-UHFFFAOYSA-O
MW386.44 g/mol
LogP2.81
Rot. Bonds7

About ethyl-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl]-[(3-fluoro-4-methoxyphenyl)methyl]azanium

ethyl-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl]-[(3-fluoro-4-methoxyphenyl)methyl]azanium (PubChem CID 9349393) has the molecular formula C22H25FNO4+ and a molecular weight of 386.44 g/mol. Its IUPAC name is ethyl-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl]-[(3-fluoro-4-methoxyphenyl)methyl]azanium.

Molecular Properties

Compound Nameethyl-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl]-[(3-fluoro-4-methoxyphenyl)methyl]azanium
PubChem CID9349393
Molecular FormulaC22H25FNO4+
Molecular Weight386.44 g/mol
Exact Mass386.18
IUPAC Nameethyl-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl]-[(3-fluoro-4-methoxyphenyl)methyl]azanium
SMILESCCc1cc2c(C[NH+](CC)Cc3ccc(OC)c(F)c3)cc(=O)oc2cc1O
InChIInChI=1S/C22H24FNO4/c1-4-15-9-17-16(10-22(26)28-21(17)11-19(15)25)13-24(5-2)12-14-6-7-20(27-3)18(23)8-14/h6-11,25H,4-5,12-13H2,1-3H3/p+1
InChIKeyQXACBASSVAOVPN-UHFFFAOYSA-O
XLogP2.81
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4,5-dimethoxy-2-methylphenyl)methyl-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl]-methylazanium
CID 8551911
4-ethyl-7-hydroxy-6-methoxychromen-2-one
CID 119087961
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methoxyphenyl)acetate
CID 8011779
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-[(2-methoxyphenyl)methyl]azanium
CID 9256508
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-chlorophenyl)acetate
CID 8579219
(7-ethyl-2-oxochromen-4-yl)methyl 3-fluoro-4-methoxybenzoate
CID 8702528
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethyl-[(3-fluorophenyl)methyl]azanium
CID 8744064
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-methyl-[(2-methylphenyl)methyl]azanium
CID 8516750
4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 18191568
ethyl-[(3-fluorophenyl)methyl]-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]azanium
CID 8744094
N-[4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-2-oxochromen-7-yl]acetamide
CID 18191566
7-hydroxy-6-methoxy-4-propylchromen-2-one
CID 125486697

Frequently Asked Questions

What is the IUPAC name of ethyl-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl]-[(3-fluoro-4-methoxyphenyl)methyl]azanium?
The IUPAC name of ethyl-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl]-[(3-fluoro-4-methoxyphenyl)methyl]azanium (CID 9349393) is ethyl-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl]-[(3-fluoro-4-methoxyphenyl)methyl]azanium.
What is the SMILES notation for ethyl-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl]-[(3-fluoro-4-methoxyphenyl)methyl]azanium?
The canonical SMILES for ethyl-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl]-[(3-fluoro-4-methoxyphenyl)methyl]azanium is CCc1cc2c(C[NH+](CC)Cc3ccc(OC)c(F)c3)cc(=O)oc2cc1O.
What is the InChIKey of ethyl-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl]-[(3-fluoro-4-methoxyphenyl)methyl]azanium?
The InChIKey is QXACBASSVAOVPN-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H24FNO4/c1-4-15-9-17-16(10-22(26)28-21(17)11-19(15)25)13-24(5-2)12-14-6-7-20(27-3)18(23)8-14/h6-11,25H,4-5,12-13H2,1-3H3/p+1.
What are the key properties of ethyl-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl]-[(3-fluoro-4-methoxyphenyl)methyl]azanium?
ethyl-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl]-[(3-fluoro-4-methoxyphenyl)methyl]azanium has a molecular weight of 386.44 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl]-[(3-fluoro-4-methoxyphenyl)methyl]azanium is sourced from PubChem (CID 9349393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).