(6,7-dimethyl-2-oxochromen-4-yl)methyl-ethyl-[(3-fluorophenyl)methyl]azanium

C21H23FNO2+ — CID 8744088

IUPAC(6,7-dimethyl-2-oxochromen-4-yl)methyl-ethyl-[(3-fluorophenyl)methyl]azanium
SMILESCC[NH+](Cc1cccc(F)c1)Cc1cc(=O)oc2cc(C)c(C)cc12
InChIInChI=1S/C21H22FNO2/c1-4-23(12-16-6-5-7-18(22)10-16)13-17-11-21(24)25-20-9-15(3)14(2)8-19(17)20/h5-11H,4,12-13H2,1-3H3/p+1
InChIKeySHOQVEUJYDOFRK-UHFFFAOYSA-O
MW340.42 g/mol
LogP3.15
Rot. Bonds5

About (6,7-dimethyl-2-oxochromen-4-yl)methyl-ethyl-[(3-fluorophenyl)methyl]azanium

(6,7-dimethyl-2-oxochromen-4-yl)methyl-ethyl-[(3-fluorophenyl)methyl]azanium (PubChem CID 8744088) has the molecular formula C21H23FNO2+ and a molecular weight of 340.42 g/mol. Its IUPAC name is (6,7-dimethyl-2-oxochromen-4-yl)methyl-ethyl-[(3-fluorophenyl)methyl]azanium.

Molecular Properties

Compound Name(6,7-dimethyl-2-oxochromen-4-yl)methyl-ethyl-[(3-fluorophenyl)methyl]azanium
PubChem CID8744088
Molecular FormulaC21H23FNO2+
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Name(6,7-dimethyl-2-oxochromen-4-yl)methyl-ethyl-[(3-fluorophenyl)methyl]azanium
SMILESCC[NH+](Cc1cccc(F)c1)Cc1cc(=O)oc2cc(C)c(C)cc12
InChIInChI=1S/C21H22FNO2/c1-4-23(12-16-6-5-7-18(22)10-16)13-17-11-21(24)25-20-9-15(3)14(2)8-19(17)20/h5-11H,4,12-13H2,1-3H3/p+1
InChIKeySHOQVEUJYDOFRK-UHFFFAOYSA-O
XLogP3.15
TPSA34.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl-ethyl-[(3-fluorophenyl)methyl]azanium?
The IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl-ethyl-[(3-fluorophenyl)methyl]azanium (CID 8744088) is (6,7-dimethyl-2-oxochromen-4-yl)methyl-ethyl-[(3-fluorophenyl)methyl]azanium.
What is the SMILES notation for (6,7-dimethyl-2-oxochromen-4-yl)methyl-ethyl-[(3-fluorophenyl)methyl]azanium?
The canonical SMILES for (6,7-dimethyl-2-oxochromen-4-yl)methyl-ethyl-[(3-fluorophenyl)methyl]azanium is CC[NH+](Cc1cccc(F)c1)Cc1cc(=O)oc2cc(C)c(C)cc12.
What is the InChIKey of (6,7-dimethyl-2-oxochromen-4-yl)methyl-ethyl-[(3-fluorophenyl)methyl]azanium?
The InChIKey is SHOQVEUJYDOFRK-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H22FNO2/c1-4-23(12-16-6-5-7-18(22)10-16)13-17-11-21(24)25-20-9-15(3)14(2)8-19(17)20/h5-11H,4,12-13H2,1-3H3/p+1.
What are the key properties of (6,7-dimethyl-2-oxochromen-4-yl)methyl-ethyl-[(3-fluorophenyl)methyl]azanium?
(6,7-dimethyl-2-oxochromen-4-yl)methyl-ethyl-[(3-fluorophenyl)methyl]azanium has a molecular weight of 340.42 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethyl-2-oxochromen-4-yl)methyl-ethyl-[(3-fluorophenyl)methyl]azanium is sourced from PubChem (CID 8744088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).