[3-(4-fluorophenyl)-4-oxochromen-7-yl] 6-[(2-phenoxyacetyl)amino]hexanoate

C29H26FNO6 — CID 5195200

IUPAC[3-(4-fluorophenyl)-4-oxochromen-7-yl] 6-[(2-phenoxyacetyl)amino]hexanoate
SMILESO=C(COc1ccccc1)NCCCCCC(=O)Oc1ccc2c(=O)c(-c3ccc(F)cc3)coc2c1
InChIInChI=1S/C29H26FNO6/c30-21-12-10-20(11-13-21)25-18-36-26-17-23(14-15-24(26)29(25)34)37-28(33)9-5-2-6-16-31-27(32)19-35-22-7-3-1-4-8-22/h1,3-4,7-8,10-15,17-18H,2,5-6,9,16,19H2,(H,31,32)
InChIKeyQUIINRZDLFHQEF-UHFFFAOYSA-N
MW503.53 g/mol
LogP5.26
Rot. Bonds11

About [3-(4-fluorophenyl)-4-oxochromen-7-yl] 6-[(2-phenoxyacetyl)amino]hexanoate

[3-(4-fluorophenyl)-4-oxochromen-7-yl] 6-[(2-phenoxyacetyl)amino]hexanoate (PubChem CID 5195200) has the molecular formula C29H26FNO6 and a molecular weight of 503.53 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-4-oxochromen-7-yl] 6-[(2-phenoxyacetyl)amino]hexanoate.

Molecular Properties

Compound Name[3-(4-fluorophenyl)-4-oxochromen-7-yl] 6-[(2-phenoxyacetyl)amino]hexanoate
PubChem CID5195200
Molecular FormulaC29H26FNO6
Molecular Weight503.53 g/mol
Exact Mass503.17
IUPAC Name[3-(4-fluorophenyl)-4-oxochromen-7-yl] 6-[(2-phenoxyacetyl)amino]hexanoate
SMILESO=C(COc1ccccc1)NCCCCCC(=O)Oc1ccc2c(=O)c(-c3ccc(F)cc3)coc2c1
InChIInChI=1S/C29H26FNO6/c30-21-12-10-20(11-13-21)25-18-36-26-17-23(14-15-24(26)29(25)34)37-28(33)9-5-2-6-16-31-27(32)19-35-22-7-3-1-4-8-22/h1,3-4,7-8,10-15,17-18H,2,5-6,9,16,19H2,(H,31,32)
InChIKeyQUIINRZDLFHQEF-UHFFFAOYSA-N
XLogP5.26
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.53
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-4-oxochromen-7-yl] 6-[(2-phenoxyacetyl)amino]hexanoate?
The IUPAC name of [3-(4-fluorophenyl)-4-oxochromen-7-yl] 6-[(2-phenoxyacetyl)amino]hexanoate (CID 5195200) is [3-(4-fluorophenyl)-4-oxochromen-7-yl] 6-[(2-phenoxyacetyl)amino]hexanoate.
What is the SMILES notation for [3-(4-fluorophenyl)-4-oxochromen-7-yl] 6-[(2-phenoxyacetyl)amino]hexanoate?
The canonical SMILES for [3-(4-fluorophenyl)-4-oxochromen-7-yl] 6-[(2-phenoxyacetyl)amino]hexanoate is O=C(COc1ccccc1)NCCCCCC(=O)Oc1ccc2c(=O)c(-c3ccc(F)cc3)coc2c1.
What is the InChIKey of [3-(4-fluorophenyl)-4-oxochromen-7-yl] 6-[(2-phenoxyacetyl)amino]hexanoate?
The InChIKey is QUIINRZDLFHQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FNO6/c30-21-12-10-20(11-13-21)25-18-36-26-17-23(14-15-24(26)29(25)34)37-28(33)9-5-2-6-16-31-27(32)19-35-22-7-3-1-4-8-22/h1,3-4,7-8,10-15,17-18H,2,5-6,9,16,19H2,(H,31,32).
What are the key properties of [3-(4-fluorophenyl)-4-oxochromen-7-yl] 6-[(2-phenoxyacetyl)amino]hexanoate?
[3-(4-fluorophenyl)-4-oxochromen-7-yl] 6-[(2-phenoxyacetyl)amino]hexanoate has a molecular weight of 503.53 g/mol, XLogP of 5.26, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)-4-oxochromen-7-yl] 6-[(2-phenoxyacetyl)amino]hexanoate is sourced from PubChem (CID 5195200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).