2-[[3-(4-fluorophenyl)-7-hydroxy-2-methyl-4-oxochromen-8-yl]methylazaniumyl]-4-methylpentanoate

C23H24FNO5 — CID 6916023

IUPAC2-[[3-(4-fluorophenyl)-7-hydroxy-2-methyl-4-oxochromen-8-yl]methylazaniumyl]-4-methylpentanoate
SMILESCc1oc2c(C[NH2+]C(CC(C)C)C(=O)[O-])c(O)ccc2c(=O)c1-c1ccc(F)cc1
InChIInChI=1S/C23H24FNO5/c1-12(2)10-18(23(28)29)25-11-17-19(26)9-8-16-21(27)20(13(3)30-22(16)17)14-4-6-15(24)7-5-14/h4-9,12,18,25-26H,10-11H2,1-3H3,(H,28,29)
InChIKeyNCWPGEIAASUJKV-UHFFFAOYSA-N
MW413.45 g/mol
LogP1.84
Rot. Bonds7

About 2-[[3-(4-fluorophenyl)-7-hydroxy-2-methyl-4-oxochromen-8-yl]methylazaniumyl]-4-methylpentanoate

2-[[3-(4-fluorophenyl)-7-hydroxy-2-methyl-4-oxochromen-8-yl]methylazaniumyl]-4-methylpentanoate (PubChem CID 6916023) has the molecular formula C23H24FNO5 and a molecular weight of 413.45 g/mol. Its IUPAC name is 2-[[3-(4-fluorophenyl)-7-hydroxy-2-methyl-4-oxochromen-8-yl]methylazaniumyl]-4-methylpentanoate.

Molecular Properties

Compound Name2-[[3-(4-fluorophenyl)-7-hydroxy-2-methyl-4-oxochromen-8-yl]methylazaniumyl]-4-methylpentanoate
PubChem CID6916023
Molecular FormulaC23H24FNO5
Molecular Weight413.45 g/mol
Exact Mass413.16
IUPAC Name2-[[3-(4-fluorophenyl)-7-hydroxy-2-methyl-4-oxochromen-8-yl]methylazaniumyl]-4-methylpentanoate
SMILESCc1oc2c(C[NH2+]C(CC(C)C)C(=O)[O-])c(O)ccc2c(=O)c1-c1ccc(F)cc1
InChIInChI=1S/C23H24FNO5/c1-12(2)10-18(23(28)29)25-11-17-19(26)9-8-16-21(27)20(13(3)30-22(16)17)14-4-6-15(24)7-5-14/h4-9,12,18,25-26H,10-11H2,1-3H3,(H,28,29)
InChIKeyNCWPGEIAASUJKV-UHFFFAOYSA-N
XLogP1.84
TPSA107.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylazaniumyl]-4-methylpentanoate
CID 7081894
8-[(cyclopentylamino)methyl]-3-(4-fluorophenyl)-7-hydroxy-2-methylchromen-4-one;hydrochloride
CID 102571560
3-(4-fluorophenyl)-7,8-dihydroxy-2-propan-2-ylchromen-4-one
CID 59724268
[8-acetyloxy-3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl] acetate
CID 2318651
(2S)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylazaniumyl]propanoate
CID 7081826
(2R)-2-[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methylazaniumyl]propanoate
CID 6951436
7-hydroxy-2-methyl-3-phenyl-8-(piperidin-1-ylmethyl)chromen-4-one
CID 5361809
(2S)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylazaniumyl]-3-phenylpropanoate
CID 7081409
(2S,3S)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylazaniumyl]-3-methylpentanoate
CID 7082300
2-[3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxyacetate
CID 6955021
[(1R)-1-carboxyethyl]-[[3-(4-fluorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]methyl]azanium;2,2,2-trifluoroacetate
CID 44655254
7-hydroxy-2-methyl-3-phenyl-8-[[propyl(2,2,2-trifluoroethyl)amino]methyl]chromen-4-one
CID 55861071

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-fluorophenyl)-7-hydroxy-2-methyl-4-oxochromen-8-yl]methylazaniumyl]-4-methylpentanoate?
The IUPAC name of 2-[[3-(4-fluorophenyl)-7-hydroxy-2-methyl-4-oxochromen-8-yl]methylazaniumyl]-4-methylpentanoate (CID 6916023) is 2-[[3-(4-fluorophenyl)-7-hydroxy-2-methyl-4-oxochromen-8-yl]methylazaniumyl]-4-methylpentanoate.
What is the SMILES notation for 2-[[3-(4-fluorophenyl)-7-hydroxy-2-methyl-4-oxochromen-8-yl]methylazaniumyl]-4-methylpentanoate?
The canonical SMILES for 2-[[3-(4-fluorophenyl)-7-hydroxy-2-methyl-4-oxochromen-8-yl]methylazaniumyl]-4-methylpentanoate is Cc1oc2c(C[NH2+]C(CC(C)C)C(=O)[O-])c(O)ccc2c(=O)c1-c1ccc(F)cc1.
What is the InChIKey of 2-[[3-(4-fluorophenyl)-7-hydroxy-2-methyl-4-oxochromen-8-yl]methylazaniumyl]-4-methylpentanoate?
The InChIKey is NCWPGEIAASUJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FNO5/c1-12(2)10-18(23(28)29)25-11-17-19(26)9-8-16-21(27)20(13(3)30-22(16)17)14-4-6-15(24)7-5-14/h4-9,12,18,25-26H,10-11H2,1-3H3,(H,28,29).
What are the key properties of 2-[[3-(4-fluorophenyl)-7-hydroxy-2-methyl-4-oxochromen-8-yl]methylazaniumyl]-4-methylpentanoate?
2-[[3-(4-fluorophenyl)-7-hydroxy-2-methyl-4-oxochromen-8-yl]methylazaniumyl]-4-methylpentanoate has a molecular weight of 413.45 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-fluorophenyl)-7-hydroxy-2-methyl-4-oxochromen-8-yl]methylazaniumyl]-4-methylpentanoate is sourced from PubChem (CID 6916023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).