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

C22H21F3N2O4 — CID 10365608

IUPAC[5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4-oxochromen-7-yl]methyl hexanoate
SMILESCCCCCC(=O)OCc1c(F)c(N)c2c(=O)cc(-c3ccc(N)c(F)c3)oc2c1F
InChIInChI=1S/C22H21F3N2O4/c1-2-3-4-5-17(29)30-10-12-19(24)21(27)18-15(28)9-16(31-22(18)20(12)25)11-6-7-14(26)13(23)8-11/h6-9H,2-5,10,26-27H2,1H3
InChIKeyDOZNXIHPVYKQGM-UHFFFAOYSA-N
MW434.41 g/mol
LogP4.67
Rot. Bonds7

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

[5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4-oxochromen-7-yl]methyl hexanoate (PubChem CID 10365608) has the molecular formula C22H21F3N2O4 and a molecular weight of 434.41 g/mol. Its IUPAC name is [5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4-oxochromen-7-yl]methyl hexanoate.

Molecular Properties

Compound Name[5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4-oxochromen-7-yl]methyl hexanoate
PubChem CID10365608
Molecular FormulaC22H21F3N2O4
Molecular Weight434.41 g/mol
Exact Mass434.15
IUPAC Name[5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4-oxochromen-7-yl]methyl hexanoate
SMILESCCCCCC(=O)OCc1c(F)c(N)c2c(=O)cc(-c3ccc(N)c(F)c3)oc2c1F
InChIInChI=1S/C22H21F3N2O4/c1-2-3-4-5-17(29)30-10-12-19(24)21(27)18-15(28)9-16(31-22(18)20(12)25)11-6-7-14(26)13(23)8-11/h6-9H,2-5,10,26-27H2,1H3
InChIKeyDOZNXIHPVYKQGM-UHFFFAOYSA-N
XLogP4.67
TPSA108.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 hexanoate?
The IUPAC name of [5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4-oxochromen-7-yl]methyl hexanoate (CID 10365608) is [5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4-oxochromen-7-yl]methyl hexanoate.
What is the SMILES notation for [5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4-oxochromen-7-yl]methyl hexanoate?
The canonical SMILES for [5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4-oxochromen-7-yl]methyl hexanoate is CCCCCC(=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 hexanoate?
The InChIKey is DOZNXIHPVYKQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O4/c1-2-3-4-5-17(29)30-10-12-19(24)21(27)18-15(28)9-16(31-22(18)20(12)25)11-6-7-14(26)13(23)8-11/h6-9H,2-5,10,26-27H2,1H3.
What are the key properties of [5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4-oxochromen-7-yl]methyl hexanoate?
[5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4-oxochromen-7-yl]methyl hexanoate has a molecular weight of 434.41 g/mol, XLogP of 4.67, 7 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 hexanoate is sourced from PubChem (CID 10365608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).