3-[[3-(trifluoromethyl)phenoxy]carbonylamino]propyl 3,4,5-trihydroxybenzoate

C18H16F3NO7 — CID 59350325

IUPAC3-[[3-(trifluoromethyl)phenoxy]carbonylamino]propyl 3,4,5-trihydroxybenzoate
SMILESO=C(NCCCOC(=O)c1cc(O)c(O)c(O)c1)Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H16F3NO7/c19-18(20,21)11-3-1-4-12(9-11)29-17(27)22-5-2-6-28-16(26)10-7-13(23)15(25)14(24)8-10/h1,3-4,7-9,23-25H,2,5-6H2,(H,22,27)
InChIKeyMICZPVZWYGKHGE-UHFFFAOYSA-N
MW415.32 g/mol
LogP3.16
Rot. Bonds6

About 3-[[3-(trifluoromethyl)phenoxy]carbonylamino]propyl 3,4,5-trihydroxybenzoate

3-[[3-(trifluoromethyl)phenoxy]carbonylamino]propyl 3,4,5-trihydroxybenzoate (PubChem CID 59350325) has the molecular formula C18H16F3NO7 and a molecular weight of 415.32 g/mol. Its IUPAC name is 3-[[3-(trifluoromethyl)phenoxy]carbonylamino]propyl 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name3-[[3-(trifluoromethyl)phenoxy]carbonylamino]propyl 3,4,5-trihydroxybenzoate
PubChem CID59350325
Molecular FormulaC18H16F3NO7
Molecular Weight415.32 g/mol
Exact Mass415.09
IUPAC Name3-[[3-(trifluoromethyl)phenoxy]carbonylamino]propyl 3,4,5-trihydroxybenzoate
SMILESO=C(NCCCOC(=O)c1cc(O)c(O)c(O)c1)Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H16F3NO7/c19-18(20,21)11-3-1-4-12(9-11)29-17(27)22-5-2-6-28-16(26)10-7-13(23)15(25)14(24)8-10/h1,3-4,7-9,23-25H,2,5-6H2,(H,22,27)
InChIKeyMICZPVZWYGKHGE-UHFFFAOYSA-N
XLogP3.16
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.32
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(trifluoromethyl)phenoxy]carbonylamino]propyl 3,4,5-trihydroxybenzoate?
The IUPAC name of 3-[[3-(trifluoromethyl)phenoxy]carbonylamino]propyl 3,4,5-trihydroxybenzoate (CID 59350325) is 3-[[3-(trifluoromethyl)phenoxy]carbonylamino]propyl 3,4,5-trihydroxybenzoate.
What is the SMILES notation for 3-[[3-(trifluoromethyl)phenoxy]carbonylamino]propyl 3,4,5-trihydroxybenzoate?
The canonical SMILES for 3-[[3-(trifluoromethyl)phenoxy]carbonylamino]propyl 3,4,5-trihydroxybenzoate is O=C(NCCCOC(=O)c1cc(O)c(O)c(O)c1)Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[[3-(trifluoromethyl)phenoxy]carbonylamino]propyl 3,4,5-trihydroxybenzoate?
The InChIKey is MICZPVZWYGKHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO7/c19-18(20,21)11-3-1-4-12(9-11)29-17(27)22-5-2-6-28-16(26)10-7-13(23)15(25)14(24)8-10/h1,3-4,7-9,23-25H,2,5-6H2,(H,22,27).
What are the key properties of 3-[[3-(trifluoromethyl)phenoxy]carbonylamino]propyl 3,4,5-trihydroxybenzoate?
3-[[3-(trifluoromethyl)phenoxy]carbonylamino]propyl 3,4,5-trihydroxybenzoate has a molecular weight of 415.32 g/mol, XLogP of 3.16, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(trifluoromethyl)phenoxy]carbonylamino]propyl 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 59350325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).