2-[4-[(1,6-dihydroxy-9-oxoxanthen-3-yl)oxymethyl]triazol-1-yl]-N-(2,4-dihydroxyphenyl)acetamide

C24H18N4O8 — CID 155558468

IUPAC2-[4-[(1,6-dihydroxy-9-oxoxanthen-3-yl)oxymethyl]triazol-1-yl]-N-(2,4-dihydroxyphenyl)acetamide
SMILESO=C(Cn1cc(COc2cc(O)c3c(=O)c4ccc(O)cc4oc3c2)nn1)Nc1ccc(O)cc1O
InChIInChI=1S/C24H18N4O8/c29-13-2-4-17(18(31)5-13)25-22(33)10-28-9-12(26-27-28)11-35-15-7-19(32)23-21(8-15)36-20-6-14(30)1-3-16(20)24(23)34/h1-9,29-32H,10-11H2,(H,25,33)
InChIKeySQGNQEOWJNYAOY-UHFFFAOYSA-N
MW490.43 g/mol
LogP2.58
Rot. Bonds6

About 2-[4-[(1,6-dihydroxy-9-oxoxanthen-3-yl)oxymethyl]triazol-1-yl]-N-(2,4-dihydroxyphenyl)acetamide

2-[4-[(1,6-dihydroxy-9-oxoxanthen-3-yl)oxymethyl]triazol-1-yl]-N-(2,4-dihydroxyphenyl)acetamide (PubChem CID 155558468) has the molecular formula C24H18N4O8 and a molecular weight of 490.43 g/mol. Its IUPAC name is 2-[4-[(1,6-dihydroxy-9-oxoxanthen-3-yl)oxymethyl]triazol-1-yl]-N-(2,4-dihydroxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(1,6-dihydroxy-9-oxoxanthen-3-yl)oxymethyl]triazol-1-yl]-N-(2,4-dihydroxyphenyl)acetamide
PubChem CID155558468
Molecular FormulaC24H18N4O8
Molecular Weight490.43 g/mol
Exact Mass490.11
IUPAC Name2-[4-[(1,6-dihydroxy-9-oxoxanthen-3-yl)oxymethyl]triazol-1-yl]-N-(2,4-dihydroxyphenyl)acetamide
SMILESO=C(Cn1cc(COc2cc(O)c3c(=O)c4ccc(O)cc4oc3c2)nn1)Nc1ccc(O)cc1O
InChIInChI=1S/C24H18N4O8/c29-13-2-4-17(18(31)5-13)25-22(33)10-28-9-12(26-27-28)11-35-15-7-19(32)23-21(8-15)36-20-6-14(30)1-3-16(20)24(23)34/h1-9,29-32H,10-11H2,(H,25,33)
InChIKeySQGNQEOWJNYAOY-UHFFFAOYSA-N
XLogP2.58
TPSA180.17 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.43
LogP ≤ 52.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1,6-dihydroxy-9-oxoxanthen-3-yl)oxymethyl]triazol-1-yl]-N-(2,4-dihydroxyphenyl)acetamide?
The IUPAC name of 2-[4-[(1,6-dihydroxy-9-oxoxanthen-3-yl)oxymethyl]triazol-1-yl]-N-(2,4-dihydroxyphenyl)acetamide (CID 155558468) is 2-[4-[(1,6-dihydroxy-9-oxoxanthen-3-yl)oxymethyl]triazol-1-yl]-N-(2,4-dihydroxyphenyl)acetamide.
What is the SMILES notation for 2-[4-[(1,6-dihydroxy-9-oxoxanthen-3-yl)oxymethyl]triazol-1-yl]-N-(2,4-dihydroxyphenyl)acetamide?
The canonical SMILES for 2-[4-[(1,6-dihydroxy-9-oxoxanthen-3-yl)oxymethyl]triazol-1-yl]-N-(2,4-dihydroxyphenyl)acetamide is O=C(Cn1cc(COc2cc(O)c3c(=O)c4ccc(O)cc4oc3c2)nn1)Nc1ccc(O)cc1O.
What is the InChIKey of 2-[4-[(1,6-dihydroxy-9-oxoxanthen-3-yl)oxymethyl]triazol-1-yl]-N-(2,4-dihydroxyphenyl)acetamide?
The InChIKey is SQGNQEOWJNYAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O8/c29-13-2-4-17(18(31)5-13)25-22(33)10-28-9-12(26-27-28)11-35-15-7-19(32)23-21(8-15)36-20-6-14(30)1-3-16(20)24(23)34/h1-9,29-32H,10-11H2,(H,25,33).
What are the key properties of 2-[4-[(1,6-dihydroxy-9-oxoxanthen-3-yl)oxymethyl]triazol-1-yl]-N-(2,4-dihydroxyphenyl)acetamide?
2-[4-[(1,6-dihydroxy-9-oxoxanthen-3-yl)oxymethyl]triazol-1-yl]-N-(2,4-dihydroxyphenyl)acetamide has a molecular weight of 490.43 g/mol, XLogP of 2.58, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1,6-dihydroxy-9-oxoxanthen-3-yl)oxymethyl]triazol-1-yl]-N-(2,4-dihydroxyphenyl)acetamide is sourced from PubChem (CID 155558468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).