3,5-bis[2-[(3,4,5-trihydroxybenzoyl)amino]ethoxy]benzoic acid

C25H24N2O12 — CID 10347357

IUPAC3,5-bis[2-[(3,4,5-trihydroxybenzoyl)amino]ethoxy]benzoic acid
SMILESO=C(O)c1cc(OCCNC(=O)c2cc(O)c(O)c(O)c2)cc(OCCNC(=O)c2cc(O)c(O)c(O)c2)c1
InChIInChI=1S/C25H24N2O12/c28-17-7-12(8-18(29)21(17)32)23(34)26-1-3-38-15-5-14(25(36)37)6-16(11-15)39-4-2-27-24(35)13-9-19(30)22(33)20(31)10-13/h5-11,28-33H,1-4H2,(H,26,34)(H,27,35)(H,36,37)
InChIKeyQYRSXDBAZBVUAL-UHFFFAOYSA-N
MW544.47 g/mol
LogP1.24
Rot. Bonds11

About 3,5-bis[2-[(3,4,5-trihydroxybenzoyl)amino]ethoxy]benzoic acid

3,5-bis[2-[(3,4,5-trihydroxybenzoyl)amino]ethoxy]benzoic acid (PubChem CID 10347357) has the molecular formula C25H24N2O12 and a molecular weight of 544.47 g/mol. Its IUPAC name is 3,5-bis[2-[(3,4,5-trihydroxybenzoyl)amino]ethoxy]benzoic acid.

Molecular Properties

Compound Name3,5-bis[2-[(3,4,5-trihydroxybenzoyl)amino]ethoxy]benzoic acid
PubChem CID10347357
Molecular FormulaC25H24N2O12
Molecular Weight544.47 g/mol
Exact Mass544.13
IUPAC Name3,5-bis[2-[(3,4,5-trihydroxybenzoyl)amino]ethoxy]benzoic acid
SMILESO=C(O)c1cc(OCCNC(=O)c2cc(O)c(O)c(O)c2)cc(OCCNC(=O)c2cc(O)c(O)c(O)c2)c1
InChIInChI=1S/C25H24N2O12/c28-17-7-12(8-18(29)21(17)32)23(34)26-1-3-38-15-5-14(25(36)37)6-16(11-15)39-4-2-27-24(35)13-9-19(30)22(33)20(31)10-13/h5-11,28-33H,1-4H2,(H,26,34)(H,27,35)(H,36,37)
InChIKeyQYRSXDBAZBVUAL-UHFFFAOYSA-N
XLogP1.24
TPSA235.34 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500544.47
LogP ≤ 51.24
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

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 3,5-bis[2-[(3,4,5-trihydroxybenzoyl)amino]ethoxy]benzoic acid?
The IUPAC name of 3,5-bis[2-[(3,4,5-trihydroxybenzoyl)amino]ethoxy]benzoic acid (CID 10347357) is 3,5-bis[2-[(3,4,5-trihydroxybenzoyl)amino]ethoxy]benzoic acid.
What is the SMILES notation for 3,5-bis[2-[(3,4,5-trihydroxybenzoyl)amino]ethoxy]benzoic acid?
The canonical SMILES for 3,5-bis[2-[(3,4,5-trihydroxybenzoyl)amino]ethoxy]benzoic acid is O=C(O)c1cc(OCCNC(=O)c2cc(O)c(O)c(O)c2)cc(OCCNC(=O)c2cc(O)c(O)c(O)c2)c1.
What is the InChIKey of 3,5-bis[2-[(3,4,5-trihydroxybenzoyl)amino]ethoxy]benzoic acid?
The InChIKey is QYRSXDBAZBVUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O12/c28-17-7-12(8-18(29)21(17)32)23(34)26-1-3-38-15-5-14(25(36)37)6-16(11-15)39-4-2-27-24(35)13-9-19(30)22(33)20(31)10-13/h5-11,28-33H,1-4H2,(H,26,34)(H,27,35)(H,36,37).
What are the key properties of 3,5-bis[2-[(3,4,5-trihydroxybenzoyl)amino]ethoxy]benzoic acid?
3,5-bis[2-[(3,4,5-trihydroxybenzoyl)amino]ethoxy]benzoic acid has a molecular weight of 544.47 g/mol, XLogP of 1.24, 11 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[2-[(3,4,5-trihydroxybenzoyl)amino]ethoxy]benzoic acid is sourced from PubChem (CID 10347357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).