4-[2,4-dihydroxy-5-(5-hydroxybenzotriazol-2-yl)benzoyl]-5-hydroxy-2-(5-hydroxybenzotriazol-2-yl)benzaldehyde

C26H16N6O7 — CID 154704586

IUPAC4-[2,4-dihydroxy-5-(5-hydroxybenzotriazol-2-yl)benzoyl]-5-hydroxy-2-(5-hydroxybenzotriazol-2-yl)benzaldehyde
SMILESO=Cc1cc(O)c(C(=O)c2cc(-n3nc4ccc(O)cc4n3)c(O)cc2O)cc1-n1nc2ccc(O)cc2n1
InChIInChI=1S/C26H16N6O7/c33-11-12-5-23(36)15(8-21(12)31-27-17-3-1-13(34)6-19(17)29-31)26(39)16-9-22(25(38)10-24(16)37)32-28-18-4-2-14(35)7-20(18)30-32/h1-11,34-38H
InChIKeyCQHAIOJWTHAHGR-UHFFFAOYSA-N
MW524.45 g/mol
LogP2.73
Rot. Bonds5

About 4-[2,4-dihydroxy-5-(5-hydroxybenzotriazol-2-yl)benzoyl]-5-hydroxy-2-(5-hydroxybenzotriazol-2-yl)benzaldehyde

4-[2,4-dihydroxy-5-(5-hydroxybenzotriazol-2-yl)benzoyl]-5-hydroxy-2-(5-hydroxybenzotriazol-2-yl)benzaldehyde (PubChem CID 154704586) has the molecular formula C26H16N6O7 and a molecular weight of 524.45 g/mol. Its IUPAC name is 4-[2,4-dihydroxy-5-(5-hydroxybenzotriazol-2-yl)benzoyl]-5-hydroxy-2-(5-hydroxybenzotriazol-2-yl)benzaldehyde.

Molecular Properties

Compound Name4-[2,4-dihydroxy-5-(5-hydroxybenzotriazol-2-yl)benzoyl]-5-hydroxy-2-(5-hydroxybenzotriazol-2-yl)benzaldehyde
PubChem CID154704586
Molecular FormulaC26H16N6O7
Molecular Weight524.45 g/mol
Exact Mass524.11
IUPAC Name4-[2,4-dihydroxy-5-(5-hydroxybenzotriazol-2-yl)benzoyl]-5-hydroxy-2-(5-hydroxybenzotriazol-2-yl)benzaldehyde
SMILESO=Cc1cc(O)c(C(=O)c2cc(-n3nc4ccc(O)cc4n3)c(O)cc2O)cc1-n1nc2ccc(O)cc2n1
InChIInChI=1S/C26H16N6O7/c33-11-12-5-23(36)15(8-21(12)31-27-17-3-1-13(34)6-19(17)29-31)26(39)16-9-22(25(38)10-24(16)37)32-28-18-4-2-14(35)7-20(18)30-32/h1-11,34-38H
InChIKeyCQHAIOJWTHAHGR-UHFFFAOYSA-N
XLogP2.73
TPSA196.71 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.45
LogP ≤ 52.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[5-(5-chlorobenzotriazol-2-yl)-2,4-dihydroxyphenyl]-(2,4-dihydroxyphenyl)methanone
CID 102195710
bis[2,4-dihydroxy-5-(5-methylbenzotriazol-2-yl)phenyl]methanone
CID 102195712
[4-[5-(benzotriazol-2-yl)-2,4-dihydroxybenzoyl]-3-hydroxyphenyl] prop-2-enoate
CID 22964453
1-[5-(benzotriazol-2-yl)-2,4-dihydroxyphenyl]ethanone
CID 102011466
2-(benzotriazol-2-yl)-4-hydroxybenzoyl chloride
CID 118468868
3-[2-(2,4-dihydroxyphenyl)benzotriazol-5-yl]benzene-1,2-diol
CID 175435635
[4-(benzotriazol-2-yl)-3-hydroxyphenyl] formate
CID 163422814
2-(5-carboxy-2-hydroxyphenyl)benzotriazole-5-carboxylic acid
CID 19982504
5-methyl-2-(5-methylbenzotriazol-2-yl)phenol
CID 54003664
2-(benzotriazol-2-yl)phenol;[5-[(5-benzoyl-4-hydroxy-2-methoxyphenyl)methyl]-2-hydroxy-4-methoxyphenyl]-phenylmethanone
CID 69340840
2-(benzotriazol-2-yl)-4-prop-1-enylphenol
CID 172745100
ethane;4-hydroxyphthalaldehyde
CID 90973394

Frequently Asked Questions

What is the IUPAC name of 4-[2,4-dihydroxy-5-(5-hydroxybenzotriazol-2-yl)benzoyl]-5-hydroxy-2-(5-hydroxybenzotriazol-2-yl)benzaldehyde?
The IUPAC name of 4-[2,4-dihydroxy-5-(5-hydroxybenzotriazol-2-yl)benzoyl]-5-hydroxy-2-(5-hydroxybenzotriazol-2-yl)benzaldehyde (CID 154704586) is 4-[2,4-dihydroxy-5-(5-hydroxybenzotriazol-2-yl)benzoyl]-5-hydroxy-2-(5-hydroxybenzotriazol-2-yl)benzaldehyde.
What is the SMILES notation for 4-[2,4-dihydroxy-5-(5-hydroxybenzotriazol-2-yl)benzoyl]-5-hydroxy-2-(5-hydroxybenzotriazol-2-yl)benzaldehyde?
The canonical SMILES for 4-[2,4-dihydroxy-5-(5-hydroxybenzotriazol-2-yl)benzoyl]-5-hydroxy-2-(5-hydroxybenzotriazol-2-yl)benzaldehyde is O=Cc1cc(O)c(C(=O)c2cc(-n3nc4ccc(O)cc4n3)c(O)cc2O)cc1-n1nc2ccc(O)cc2n1.
What is the InChIKey of 4-[2,4-dihydroxy-5-(5-hydroxybenzotriazol-2-yl)benzoyl]-5-hydroxy-2-(5-hydroxybenzotriazol-2-yl)benzaldehyde?
The InChIKey is CQHAIOJWTHAHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N6O7/c33-11-12-5-23(36)15(8-21(12)31-27-17-3-1-13(34)6-19(17)29-31)26(39)16-9-22(25(38)10-24(16)37)32-28-18-4-2-14(35)7-20(18)30-32/h1-11,34-38H.
What are the key properties of 4-[2,4-dihydroxy-5-(5-hydroxybenzotriazol-2-yl)benzoyl]-5-hydroxy-2-(5-hydroxybenzotriazol-2-yl)benzaldehyde?
4-[2,4-dihydroxy-5-(5-hydroxybenzotriazol-2-yl)benzoyl]-5-hydroxy-2-(5-hydroxybenzotriazol-2-yl)benzaldehyde has a molecular weight of 524.45 g/mol, XLogP of 2.73, 5 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-dihydroxy-5-(5-hydroxybenzotriazol-2-yl)benzoyl]-5-hydroxy-2-(5-hydroxybenzotriazol-2-yl)benzaldehyde is sourced from PubChem (CID 154704586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).