[(2R)-1-[3-(3-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxy-3-methyl-1-oxopentan-2-yl]azanium chloride

C22H23ClFNO4 — CID 44659877

IUPAC[(2R)-1-[3-(3-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxy-3-methyl-1-oxopentan-2-yl]azanium chloride
SMILESCCC(C)[C@@H]([NH3+])C(=O)Oc1ccc2c(=O)c(-c3cccc(F)c3)c(C)oc2c1.[Cl-]
InChIInChI=1S/C22H22FNO4.ClH/c1-4-12(2)20(24)22(26)28-16-8-9-17-18(11-16)27-13(3)19(21(17)25)14-6-5-7-15(23)10-14;/h5-12,20H,4,24H2,1-3H3;1H/t12?,20-;/m1./s1
InChIKeyDEHQXVDUGMBZMH-QTCYJRLRSA-N
MW419.88 g/mol
LogP0.47
Rot. Bonds5

About [(2R)-1-[3-(3-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxy-3-methyl-1-oxopentan-2-yl]azanium chloride

[(2R)-1-[3-(3-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxy-3-methyl-1-oxopentan-2-yl]azanium chloride (PubChem CID 44659877) has the molecular formula C22H23ClFNO4 and a molecular weight of 419.88 g/mol. Its IUPAC name is [(2R)-1-[3-(3-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxy-3-methyl-1-oxopentan-2-yl]azanium chloride.

Molecular Properties

Compound Name[(2R)-1-[3-(3-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxy-3-methyl-1-oxopentan-2-yl]azanium chloride
PubChem CID44659877
Molecular FormulaC22H23ClFNO4
Molecular Weight419.88 g/mol
Exact Mass419.13
IUPAC Name[(2R)-1-[3-(3-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxy-3-methyl-1-oxopentan-2-yl]azanium chloride
SMILESCCC(C)[C@@H]([NH3+])C(=O)Oc1ccc2c(=O)c(-c3cccc(F)c3)c(C)oc2c1.[Cl-]
InChIInChI=1S/C22H22FNO4.ClH/c1-4-12(2)20(24)22(26)28-16-8-9-17-18(11-16)27-13(3)19(21(17)25)14-6-5-7-15(23)10-14;/h5-12,20H,4,24H2,1-3H3;1H/t12?,20-;/m1./s1
InChIKeyDEHQXVDUGMBZMH-QTCYJRLRSA-N
XLogP0.47
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.88
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl] 2-amino-3-methylbutanoate;hydrochloride
CID 16957497
(2-methyl-4-oxo-3-phenylchromen-7-yl) 2-(2,3,4,5,6-pentafluorophenoxy)propanoate
CID 110274110
[3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 92851476
[3-(4-bromophenyl)-2-methyl-4-oxochromen-7-yl] 2-chloro-2-phenylacetate
CID 110274423
2-[3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxyacetate
CID 6955021
[2-methyl-3-(4-nitrophenyl)-4-oxochromen-7-yl] (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 40786441
[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 2-(phenylmethoxycarbonylamino)propanoate
CID 4202898
[3-(2-chloro-6-fluorophenyl)-2-methyl-4-oxochromen-7-yl] 2,6-difluorobenzoate
CID 16546836
[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl] (2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 6579000
3-(4-fluorophenyl)-7-[(2S)-2-hydroxy-3-(4-methylpiperazine-1,4-diium-1-yl)propoxy]-2-methylchromen-4-one
CID 2356360
2-[3-(4-bromophenyl)-2-methyl-4-oxochromen-7-yl]oxyacetamide
CID 1309838
[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 2322884

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[3-(3-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxy-3-methyl-1-oxopentan-2-yl]azanium chloride?
The IUPAC name of [(2R)-1-[3-(3-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxy-3-methyl-1-oxopentan-2-yl]azanium chloride (CID 44659877) is [(2R)-1-[3-(3-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxy-3-methyl-1-oxopentan-2-yl]azanium chloride.
What is the SMILES notation for [(2R)-1-[3-(3-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxy-3-methyl-1-oxopentan-2-yl]azanium chloride?
The canonical SMILES for [(2R)-1-[3-(3-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxy-3-methyl-1-oxopentan-2-yl]azanium chloride is CCC(C)[C@@H]([NH3+])C(=O)Oc1ccc2c(=O)c(-c3cccc(F)c3)c(C)oc2c1.[Cl-].
What is the InChIKey of [(2R)-1-[3-(3-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxy-3-methyl-1-oxopentan-2-yl]azanium chloride?
The InChIKey is DEHQXVDUGMBZMH-QTCYJRLRSA-N. The full InChI is InChI=1S/C22H22FNO4.ClH/c1-4-12(2)20(24)22(26)28-16-8-9-17-18(11-16)27-13(3)19(21(17)25)14-6-5-7-15(23)10-14;/h5-12,20H,4,24H2,1-3H3;1H/t12?,20-;/m1./s1.
What are the key properties of [(2R)-1-[3-(3-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxy-3-methyl-1-oxopentan-2-yl]azanium chloride?
[(2R)-1-[3-(3-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxy-3-methyl-1-oxopentan-2-yl]azanium chloride has a molecular weight of 419.88 g/mol, XLogP of 0.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[3-(3-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxy-3-methyl-1-oxopentan-2-yl]azanium chloride is sourced from PubChem (CID 44659877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).