[5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4-oxochromen-7-yl]methyl propanoate

C19H15F3N2O4 — CID 10548515

IUPAC[5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4-oxochromen-7-yl]methyl propanoate
SMILESCCC(=O)OCc1c(F)c(N)c2c(=O)cc(-c3ccc(N)c(F)c3)oc2c1F
InChIInChI=1S/C19H15F3N2O4/c1-2-14(26)27-7-9-16(21)18(24)15-12(25)6-13(28-19(15)17(9)22)8-3-4-11(23)10(20)5-8/h3-6H,2,7,23-24H2,1H3
InChIKeyWEUVGDNJFGWKAL-UHFFFAOYSA-N
MW392.33 g/mol
LogP3.49
Rot. Bonds4

About [5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4-oxochromen-7-yl]methyl propanoate

[5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4-oxochromen-7-yl]methyl propanoate (PubChem CID 10548515) has the molecular formula C19H15F3N2O4 and a molecular weight of 392.33 g/mol. Its IUPAC name is [5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4-oxochromen-7-yl]methyl propanoate.

Molecular Properties

Compound Name[5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4-oxochromen-7-yl]methyl propanoate
PubChem CID10548515
Molecular FormulaC19H15F3N2O4
Molecular Weight392.33 g/mol
Exact Mass392.10
IUPAC Name[5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4-oxochromen-7-yl]methyl propanoate
SMILESCCC(=O)OCc1c(F)c(N)c2c(=O)cc(-c3ccc(N)c(F)c3)oc2c1F
InChIInChI=1S/C19H15F3N2O4/c1-2-14(26)27-7-9-16(21)18(24)15-12(25)6-13(28-19(15)17(9)22)8-3-4-11(23)10(20)5-8/h3-6H,2,7,23-24H2,1H3
InChIKeyWEUVGDNJFGWKAL-UHFFFAOYSA-N
XLogP3.49
TPSA108.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.33
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4-oxochromen-7-yl]methyl propanoate?
The IUPAC name of [5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4-oxochromen-7-yl]methyl propanoate (CID 10548515) is [5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4-oxochromen-7-yl]methyl propanoate.
What is the SMILES notation for [5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4-oxochromen-7-yl]methyl propanoate?
The canonical SMILES for [5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4-oxochromen-7-yl]methyl propanoate is CCC(=O)OCc1c(F)c(N)c2c(=O)cc(-c3ccc(N)c(F)c3)oc2c1F.
What is the InChIKey of [5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4-oxochromen-7-yl]methyl propanoate?
The InChIKey is WEUVGDNJFGWKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O4/c1-2-14(26)27-7-9-16(21)18(24)15-12(25)6-13(28-19(15)17(9)22)8-3-4-11(23)10(20)5-8/h3-6H,2,7,23-24H2,1H3.
What are the key properties of [5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4-oxochromen-7-yl]methyl propanoate?
[5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4-oxochromen-7-yl]methyl propanoate has a molecular weight of 392.33 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4-oxochromen-7-yl]methyl propanoate is sourced from PubChem (CID 10548515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).