[4-[(3,4,5-trihydroxybenzoyl)amino]phenyl] 3,4,5-trihydroxybenzoate

C20H15NO9 — CID 171357714

IUPAC[4-[(3,4,5-trihydroxybenzoyl)amino]phenyl] 3,4,5-trihydroxybenzoate
SMILESO=C(Nc1ccc(OC(=O)c2cc(O)c(O)c(O)c2)cc1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C20H15NO9/c22-13-5-9(6-14(23)17(13)26)19(28)21-11-1-3-12(4-2-11)30-20(29)10-7-15(24)18(27)16(25)8-10/h1-8,22-27H,(H,21,28)
InChIKeyOHNOGBYRNLESQD-UHFFFAOYSA-N
MW413.34 g/mol
LogP2.39
Rot. Bonds4

About [4-[(3,4,5-trihydroxybenzoyl)amino]phenyl] 3,4,5-trihydroxybenzoate

[4-[(3,4,5-trihydroxybenzoyl)amino]phenyl] 3,4,5-trihydroxybenzoate (PubChem CID 171357714) has the molecular formula C20H15NO9 and a molecular weight of 413.34 g/mol. Its IUPAC name is [4-[(3,4,5-trihydroxybenzoyl)amino]phenyl] 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name[4-[(3,4,5-trihydroxybenzoyl)amino]phenyl] 3,4,5-trihydroxybenzoate
PubChem CID171357714
Molecular FormulaC20H15NO9
Molecular Weight413.34 g/mol
Exact Mass413.07
IUPAC Name[4-[(3,4,5-trihydroxybenzoyl)amino]phenyl] 3,4,5-trihydroxybenzoate
SMILESO=C(Nc1ccc(OC(=O)c2cc(O)c(O)c(O)c2)cc1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C20H15NO9/c22-13-5-9(6-14(23)17(13)26)19(28)21-11-1-3-12(4-2-11)30-20(29)10-7-15(24)18(27)16(25)8-10/h1-8,22-27H,(H,21,28)
InChIKeyOHNOGBYRNLESQD-UHFFFAOYSA-N
XLogP2.39
TPSA176.78 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.34
LogP ≤ 52.39
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(3,4,5-trihydroxybenzoyl)amino]phenyl] 3,4,5-trihydroxybenzoate?
The IUPAC name of [4-[(3,4,5-trihydroxybenzoyl)amino]phenyl] 3,4,5-trihydroxybenzoate (CID 171357714) is [4-[(3,4,5-trihydroxybenzoyl)amino]phenyl] 3,4,5-trihydroxybenzoate.
What is the SMILES notation for [4-[(3,4,5-trihydroxybenzoyl)amino]phenyl] 3,4,5-trihydroxybenzoate?
The canonical SMILES for [4-[(3,4,5-trihydroxybenzoyl)amino]phenyl] 3,4,5-trihydroxybenzoate is O=C(Nc1ccc(OC(=O)c2cc(O)c(O)c(O)c2)cc1)c1cc(O)c(O)c(O)c1.
What is the InChIKey of [4-[(3,4,5-trihydroxybenzoyl)amino]phenyl] 3,4,5-trihydroxybenzoate?
The InChIKey is OHNOGBYRNLESQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO9/c22-13-5-9(6-14(23)17(13)26)19(28)21-11-1-3-12(4-2-11)30-20(29)10-7-15(24)18(27)16(25)8-10/h1-8,22-27H,(H,21,28).
What are the key properties of [4-[(3,4,5-trihydroxybenzoyl)amino]phenyl] 3,4,5-trihydroxybenzoate?
[4-[(3,4,5-trihydroxybenzoyl)amino]phenyl] 3,4,5-trihydroxybenzoate has a molecular weight of 413.34 g/mol, XLogP of 2.39, 4 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,4,5-trihydroxybenzoyl)amino]phenyl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 171357714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).