[2-(3,4-dihydroxybenzoyl)oxy-3-[[3-(trifluoromethyl)phenoxy]carbonylamino]propyl] 3,4-dihydroxybenzoate

C25H20F3NO10 — CID 59350293

IUPAC[2-(3,4-dihydroxybenzoyl)oxy-3-[[3-(trifluoromethyl)phenoxy]carbonylamino]propyl] 3,4-dihydroxybenzoate
SMILESO=C(NCC(COC(=O)c1ccc(O)c(O)c1)OC(=O)c1ccc(O)c(O)c1)Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H20F3NO10/c26-25(27,28)15-2-1-3-16(10-15)39-24(36)29-11-17(38-23(35)14-5-7-19(31)21(33)9-14)12-37-22(34)13-4-6-18(30)20(32)8-13/h1-10,17,30-33H,11-12H2,(H,29,36)
InChIKeySUGGVDJJUIVGRO-UHFFFAOYSA-N
MW551.43 g/mol
LogP3.70
Rot. Bonds8

About [2-(3,4-dihydroxybenzoyl)oxy-3-[[3-(trifluoromethyl)phenoxy]carbonylamino]propyl] 3,4-dihydroxybenzoate

[2-(3,4-dihydroxybenzoyl)oxy-3-[[3-(trifluoromethyl)phenoxy]carbonylamino]propyl] 3,4-dihydroxybenzoate (PubChem CID 59350293) has the molecular formula C25H20F3NO10 and a molecular weight of 551.43 g/mol. Its IUPAC name is [2-(3,4-dihydroxybenzoyl)oxy-3-[[3-(trifluoromethyl)phenoxy]carbonylamino]propyl] 3,4-dihydroxybenzoate.

Molecular Properties

Compound Name[2-(3,4-dihydroxybenzoyl)oxy-3-[[3-(trifluoromethyl)phenoxy]carbonylamino]propyl] 3,4-dihydroxybenzoate
PubChem CID59350293
Molecular FormulaC25H20F3NO10
Molecular Weight551.43 g/mol
Exact Mass551.10
IUPAC Name[2-(3,4-dihydroxybenzoyl)oxy-3-[[3-(trifluoromethyl)phenoxy]carbonylamino]propyl] 3,4-dihydroxybenzoate
SMILESO=C(NCC(COC(=O)c1ccc(O)c(O)c1)OC(=O)c1ccc(O)c(O)c1)Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H20F3NO10/c26-25(27,28)15-2-1-3-16(10-15)39-24(36)29-11-17(38-23(35)14-5-7-19(31)21(33)9-14)12-37-22(34)13-4-6-18(30)20(32)8-13/h1-10,17,30-33H,11-12H2,(H,29,36)
InChIKeySUGGVDJJUIVGRO-UHFFFAOYSA-N
XLogP3.70
TPSA171.85 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.43
LogP ≤ 53.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydroxybenzoyl)oxy-3-[[3-(trifluoromethyl)phenoxy]carbonylamino]propyl] 3,4-dihydroxybenzoate?
The IUPAC name of [2-(3,4-dihydroxybenzoyl)oxy-3-[[3-(trifluoromethyl)phenoxy]carbonylamino]propyl] 3,4-dihydroxybenzoate (CID 59350293) is [2-(3,4-dihydroxybenzoyl)oxy-3-[[3-(trifluoromethyl)phenoxy]carbonylamino]propyl] 3,4-dihydroxybenzoate.
What is the SMILES notation for [2-(3,4-dihydroxybenzoyl)oxy-3-[[3-(trifluoromethyl)phenoxy]carbonylamino]propyl] 3,4-dihydroxybenzoate?
The canonical SMILES for [2-(3,4-dihydroxybenzoyl)oxy-3-[[3-(trifluoromethyl)phenoxy]carbonylamino]propyl] 3,4-dihydroxybenzoate is O=C(NCC(COC(=O)c1ccc(O)c(O)c1)OC(=O)c1ccc(O)c(O)c1)Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-(3,4-dihydroxybenzoyl)oxy-3-[[3-(trifluoromethyl)phenoxy]carbonylamino]propyl] 3,4-dihydroxybenzoate?
The InChIKey is SUGGVDJJUIVGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3NO10/c26-25(27,28)15-2-1-3-16(10-15)39-24(36)29-11-17(38-23(35)14-5-7-19(31)21(33)9-14)12-37-22(34)13-4-6-18(30)20(32)8-13/h1-10,17,30-33H,11-12H2,(H,29,36).
What are the key properties of [2-(3,4-dihydroxybenzoyl)oxy-3-[[3-(trifluoromethyl)phenoxy]carbonylamino]propyl] 3,4-dihydroxybenzoate?
[2-(3,4-dihydroxybenzoyl)oxy-3-[[3-(trifluoromethyl)phenoxy]carbonylamino]propyl] 3,4-dihydroxybenzoate has a molecular weight of 551.43 g/mol, XLogP of 3.70, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydroxybenzoyl)oxy-3-[[3-(trifluoromethyl)phenoxy]carbonylamino]propyl] 3,4-dihydroxybenzoate is sourced from PubChem (CID 59350293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).