[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]azanium

C20H19Cl2FNO2+ — CID 9377229

IUPAC[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]azanium
SMILESCc1cc2oc(=O)cc(C[NH2+][C@@H](C)c3cc(F)c(Cl)cc3Cl)c2cc1C
InChIInChI=1S/C20H18Cl2FNO2/c1-10-4-15-13(6-20(25)26-19(15)5-11(10)2)9-24-12(3)14-7-18(23)17(22)8-16(14)21/h4-8,12,24H,9H2,1-3H3/p+1/t12-/m0/s1
InChIKeyCWMFLPBXVHOUFH-LBPRGKRZSA-O
MW395.28 g/mol
LogP4.68
Rot. Bonds4

About [(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]azanium

[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]azanium (PubChem CID 9377229) has the molecular formula C20H19Cl2FNO2+ and a molecular weight of 395.28 g/mol. Its IUPAC name is [(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]azanium.

Molecular Properties

Compound Name[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]azanium
PubChem CID9377229
Molecular FormulaC20H19Cl2FNO2+
Molecular Weight395.28 g/mol
Exact Mass394.08
IUPAC Name[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]azanium
SMILESCc1cc2oc(=O)cc(C[NH2+][C@@H](C)c3cc(F)c(Cl)cc3Cl)c2cc1C
InChIInChI=1S/C20H18Cl2FNO2/c1-10-4-15-13(6-20(25)26-19(15)5-11(10)2)9-24-12(3)14-7-18(23)17(22)8-16(14)21/h4-8,12,24H,9H2,1-3H3/p+1/t12-/m0/s1
InChIKeyCWMFLPBXVHOUFH-LBPRGKRZSA-O
XLogP4.68
TPSA46.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.28
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-[[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]methyl]-6,7-dimethylchromen-2-one
CID 9377230
(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium
CID 9133852
benzhydryl-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]azanium
CID 7516039
(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-2-methyl-1-thiophen-2-ylpropyl]azanium
CID 9134835
6,7-dimethyl-4-[(2,4,5-trichlorophenoxy)methyl]chromen-2-one
CID 7832785
(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-1-phenylbutyl]azanium
CID 9437001
4-[(2-fluorophenyl)sulfanylmethyl]-6,7-dimethylchromen-2-one
CID 4819967
(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9052419
cycloheptyl-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]azanium
CID 9265963
(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]azanium
CID 9266043
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(2-chloro-6-fluorophenyl)acetate
CID 7718271
2-(furan-2-yl)ethyl-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]azanium
CID 9264240

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]azanium?
The IUPAC name of [(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]azanium (CID 9377229) is [(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]azanium.
What is the SMILES notation for [(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]azanium?
The canonical SMILES for [(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]azanium is Cc1cc2oc(=O)cc(C[NH2+][C@@H](C)c3cc(F)c(Cl)cc3Cl)c2cc1C.
What is the InChIKey of [(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]azanium?
The InChIKey is CWMFLPBXVHOUFH-LBPRGKRZSA-O. The full InChI is InChI=1S/C20H18Cl2FNO2/c1-10-4-15-13(6-20(25)26-19(15)5-11(10)2)9-24-12(3)14-7-18(23)17(22)8-16(14)21/h4-8,12,24H,9H2,1-3H3/p+1/t12-/m0/s1.
What are the key properties of [(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]azanium?
[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]azanium has a molecular weight of 395.28 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]azanium is sourced from PubChem (CID 9377229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).