[3-[[3-(fluoromethyl)phenoxy]carbonylamino]-2-(3,4,5-trihydroxybenzoyl)oxypropyl] 3,4,5-trihydroxybenzoate

C25H22FNO12 — CID 118657363

IUPAC[3-[[3-(fluoromethyl)phenoxy]carbonylamino]-2-(3,4,5-trihydroxybenzoyl)oxypropyl] 3,4,5-trihydroxybenzoate
SMILESO=C(NCC(COC(=O)c1cc(O)c(O)c(O)c1)OC(=O)c1cc(O)c(O)c(O)c1)Oc1cccc(CF)c1
InChIInChI=1S/C25H22FNO12/c26-9-12-2-1-3-15(4-12)39-25(36)27-10-16(38-24(35)14-7-19(30)22(33)20(31)8-14)11-37-23(34)13-5-17(28)21(32)18(29)6-13/h1-8,16,28-33H,9-11H2,(H,27,36)
InChIKeyZOXQHCAVIZOFAE-UHFFFAOYSA-N
MW547.44 g/mol
LogP2.56
Rot. Bonds9

About [3-[[3-(fluoromethyl)phenoxy]carbonylamino]-2-(3,4,5-trihydroxybenzoyl)oxypropyl] 3,4,5-trihydroxybenzoate

[3-[[3-(fluoromethyl)phenoxy]carbonylamino]-2-(3,4,5-trihydroxybenzoyl)oxypropyl] 3,4,5-trihydroxybenzoate (PubChem CID 118657363) has the molecular formula C25H22FNO12 and a molecular weight of 547.44 g/mol. Its IUPAC name is [3-[[3-(fluoromethyl)phenoxy]carbonylamino]-2-(3,4,5-trihydroxybenzoyl)oxypropyl] 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name[3-[[3-(fluoromethyl)phenoxy]carbonylamino]-2-(3,4,5-trihydroxybenzoyl)oxypropyl] 3,4,5-trihydroxybenzoate
PubChem CID118657363
Molecular FormulaC25H22FNO12
Molecular Weight547.44 g/mol
Exact Mass547.11
IUPAC Name[3-[[3-(fluoromethyl)phenoxy]carbonylamino]-2-(3,4,5-trihydroxybenzoyl)oxypropyl] 3,4,5-trihydroxybenzoate
SMILESO=C(NCC(COC(=O)c1cc(O)c(O)c(O)c1)OC(=O)c1cc(O)c(O)c(O)c1)Oc1cccc(CF)c1
InChIInChI=1S/C25H22FNO12/c26-9-12-2-1-3-15(4-12)39-25(36)27-10-16(38-24(35)14-7-19(30)22(33)20(31)8-14)11-37-23(34)13-5-17(28)21(32)18(29)6-13/h1-8,16,28-33H,9-11H2,(H,27,36)
InChIKeyZOXQHCAVIZOFAE-UHFFFAOYSA-N
XLogP2.56
TPSA212.31 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500547.44
LogP ≤ 52.56
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

(2s)-3-({[3-(Trifluoromethyl)phenoxy]carbonyl}amino)propane-1,2-Diyl Bis(3,4,5-Trihydroxybenzoate)
CID 72206627
US9120744, Cde-075
CID 59350302
2-[2-[2-[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyethoxy]ethylamino]ethoxy]ethyl 3,4,5-trimethoxybenzoate
CID 11614177
Benzyl alcohol, 4-hydroxy-alpha-(1-(N-(4-hydroxybutyl)amino)ethyl)-, 3,4,5-trimethoxybenzoate (ester)
CID 51540
3,5-Bis[2-[(3,4,5-trihydroxybenzoyl)amino]ethoxy]benzoic acid
CID 10347357
[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,5-dihydroxy-4-(octadecylcarbamoyloxy)benzoate
CID 44295936
N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;3,4,5-trihydroxybenzoic acid;hydrochloride
CID 117597886
[2-(3,4-Dihydroxybenzoyl)oxy-3-[[3-(trifluoromethyl)phenoxy]carbonylamino]propyl] 3,4-dihydroxybenzoate
CID 59350293
3-(((3-(Trifluoromethyl)phenoxy)carbonyl)amino)-propane-1,2-diyl bis(3,4,5-trihydroxybenzoate)
CID 59350299
3-[[3-(Trifluoromethyl)phenoxy]carbonylamino]propyl 3,4,5-trihydroxybenzoate
CID 59350325
[3-[(4-Fluorophenoxy)carbonylamino]-2-(3,4,5-trihydroxybenzoyl)oxypropyl] 3,4,5-trihydroxybenzoate
CID 59350371
[3-[[3-(Trifluoromethyl)phenoxy]carbonylamino]-2-[3,4,5-tris(phenylmethoxy)benzoyl]oxypropyl] 3,4,5-tris(phenylmethoxy)benzoate
CID 59350389

Frequently Asked Questions

What is the IUPAC name of [3-[[3-(fluoromethyl)phenoxy]carbonylamino]-2-(3,4,5-trihydroxybenzoyl)oxypropyl] 3,4,5-trihydroxybenzoate?
The IUPAC name of [3-[[3-(fluoromethyl)phenoxy]carbonylamino]-2-(3,4,5-trihydroxybenzoyl)oxypropyl] 3,4,5-trihydroxybenzoate (CID 118657363) is [3-[[3-(fluoromethyl)phenoxy]carbonylamino]-2-(3,4,5-trihydroxybenzoyl)oxypropyl] 3,4,5-trihydroxybenzoate.
What is the SMILES notation for [3-[[3-(fluoromethyl)phenoxy]carbonylamino]-2-(3,4,5-trihydroxybenzoyl)oxypropyl] 3,4,5-trihydroxybenzoate?
The canonical SMILES for [3-[[3-(fluoromethyl)phenoxy]carbonylamino]-2-(3,4,5-trihydroxybenzoyl)oxypropyl] 3,4,5-trihydroxybenzoate is O=C(NCC(COC(=O)c1cc(O)c(O)c(O)c1)OC(=O)c1cc(O)c(O)c(O)c1)Oc1cccc(CF)c1.
What is the InChIKey of [3-[[3-(fluoromethyl)phenoxy]carbonylamino]-2-(3,4,5-trihydroxybenzoyl)oxypropyl] 3,4,5-trihydroxybenzoate?
The InChIKey is ZOXQHCAVIZOFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FNO12/c26-9-12-2-1-3-15(4-12)39-25(36)27-10-16(38-24(35)14-7-19(30)22(33)20(31)8-14)11-37-23(34)13-5-17(28)21(32)18(29)6-13/h1-8,16,28-33H,9-11H2,(H,27,36).
What are the key properties of [3-[[3-(fluoromethyl)phenoxy]carbonylamino]-2-(3,4,5-trihydroxybenzoyl)oxypropyl] 3,4,5-trihydroxybenzoate?
[3-[[3-(fluoromethyl)phenoxy]carbonylamino]-2-(3,4,5-trihydroxybenzoyl)oxypropyl] 3,4,5-trihydroxybenzoate has a molecular weight of 547.44 g/mol, XLogP of 2.56, 9 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-(fluoromethyl)phenoxy]carbonylamino]-2-(3,4,5-trihydroxybenzoyl)oxypropyl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 118657363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).