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

C20H20ClFNO2+ — CID 8744064

IUPAC(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethyl-[(3-fluorophenyl)methyl]azanium
SMILESCC[NH+](Cc1cccc(F)c1)Cc1cc(=O)oc2cc(C)c(Cl)cc12
InChIInChI=1S/C20H19ClFNO2/c1-3-23(11-14-5-4-6-16(22)8-14)12-15-9-20(24)25-19-7-13(2)18(21)10-17(15)19/h4-10H,3,11-12H2,1-2H3/p+1
InChIKeyLWDAUJCRXNFVJA-UHFFFAOYSA-O
MW360.84 g/mol
LogP3.50
Rot. Bonds5

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

(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethyl-[(3-fluorophenyl)methyl]azanium (PubChem CID 8744064) has the molecular formula C20H20ClFNO2+ and a molecular weight of 360.84 g/mol. Its IUPAC name is (6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethyl-[(3-fluorophenyl)methyl]azanium.

Molecular Properties

Compound Name(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethyl-[(3-fluorophenyl)methyl]azanium
PubChem CID8744064
Molecular FormulaC20H20ClFNO2+
Molecular Weight360.84 g/mol
Exact Mass360.12
IUPAC Name(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethyl-[(3-fluorophenyl)methyl]azanium
SMILESCC[NH+](Cc1cccc(F)c1)Cc1cc(=O)oc2cc(C)c(Cl)cc12
InChIInChI=1S/C20H19ClFNO2/c1-3-23(11-14-5-4-6-16(22)8-14)12-15-9-20(24)25-19-7-13(2)18(21)10-17(15)19/h4-10H,3,11-12H2,1-2H3/p+1
InChIKeyLWDAUJCRXNFVJA-UHFFFAOYSA-O
XLogP3.50
TPSA34.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(thiophen-2-ylmethyl)azanium
CID 8718421
ethyl-[(3-fluorophenyl)methyl]-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]azanium
CID 8744094
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-fluorobenzoate
CID 8612244
(6,7-dimethyl-2-oxochromen-4-yl)methyl-ethyl-(thiophen-2-ylmethyl)azanium
CID 8718620
ethyl-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl]-[(3-fluoro-4-methoxyphenyl)methyl]azanium
CID 9349393
6-chloro-4-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-7-methylchromen-2-one
CID 32721476
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-chloro-6-fluorobenzoate
CID 7820522
6-chloro-4-[[1-(4-fluorophenyl)ethylamino]methyl]-7-methylchromen-2-one
CID 4806215
6-chloro-4-(isoquinolin-2-ium-2-ylmethyl)-7-methylchromen-2-one
CID 8828917
4-[[(3-chlorophenyl)methyl-methylamino]methyl]-6,7-dimethylchromen-2-one
CID 9251054
(3-fluorophenyl)methyl-methyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
CID 8908844
benzhydryl-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]azanium
CID 7516039

Frequently Asked Questions

What is the IUPAC name of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethyl-[(3-fluorophenyl)methyl]azanium?
The IUPAC name of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethyl-[(3-fluorophenyl)methyl]azanium (CID 8744064) is (6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethyl-[(3-fluorophenyl)methyl]azanium.
What is the SMILES notation for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethyl-[(3-fluorophenyl)methyl]azanium?
The canonical SMILES for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethyl-[(3-fluorophenyl)methyl]azanium is CC[NH+](Cc1cccc(F)c1)Cc1cc(=O)oc2cc(C)c(Cl)cc12.
What is the InChIKey of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethyl-[(3-fluorophenyl)methyl]azanium?
The InChIKey is LWDAUJCRXNFVJA-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H19ClFNO2/c1-3-23(11-14-5-4-6-16(22)8-14)12-15-9-20(24)25-19-7-13(2)18(21)10-17(15)19/h4-10H,3,11-12H2,1-2H3/p+1.
What are the key properties of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethyl-[(3-fluorophenyl)methyl]azanium?
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethyl-[(3-fluorophenyl)methyl]azanium has a molecular weight of 360.84 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethyl-[(3-fluorophenyl)methyl]azanium is sourced from PubChem (CID 8744064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).