3-[3-[[1-(4-fluorophenyl)-2-hydroxyindol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid

C27H18FN3O4 — CID 135414484

IUPAC3-[3-[[1-(4-fluorophenyl)-2-hydroxyindol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc(/N=N/c3c(O)n(-c4ccc(F)cc4)c4ccccc34)c2O)c1
InChIInChI=1S/C27H18FN3O4/c28-18-11-13-19(14-12-18)31-23-10-2-1-7-21(23)24(26(31)33)30-29-22-9-4-8-20(25(22)32)16-5-3-6-17(15-16)27(34)35/h1-15,32-33H,(H,34,35)/b30-29+
InChIKeySNKGMJAPWGRCLB-QVIHXGFCSA-N
MW467.46 g/mol
LogP6.96
Rot. Bonds5

About 3-[3-[[1-(4-fluorophenyl)-2-hydroxyindol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid

3-[3-[[1-(4-fluorophenyl)-2-hydroxyindol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid (PubChem CID 135414484) has the molecular formula C27H18FN3O4 and a molecular weight of 467.46 g/mol. Its IUPAC name is 3-[3-[[1-(4-fluorophenyl)-2-hydroxyindol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[[1-(4-fluorophenyl)-2-hydroxyindol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid
PubChem CID135414484
Molecular FormulaC27H18FN3O4
Molecular Weight467.46 g/mol
Exact Mass467.13
IUPAC Name3-[3-[[1-(4-fluorophenyl)-2-hydroxyindol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc(/N=N/c3c(O)n(-c4ccc(F)cc4)c4ccccc34)c2O)c1
InChIInChI=1S/C27H18FN3O4/c28-18-11-13-19(14-12-18)31-23-10-2-1-7-21(23)24(26(31)33)30-29-22-9-4-8-20(25(22)32)16-5-3-6-17(15-16)27(34)35/h1-15,32-33H,(H,34,35)/b30-29+
InChIKeySNKGMJAPWGRCLB-QVIHXGFCSA-N
XLogP6.96
TPSA107.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.46
LogP ≤ 56.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[1-(4-fluorophenyl)-2-hydroxyindol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid?
The IUPAC name of 3-[3-[[1-(4-fluorophenyl)-2-hydroxyindol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid (CID 135414484) is 3-[3-[[1-(4-fluorophenyl)-2-hydroxyindol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid.
What is the SMILES notation for 3-[3-[[1-(4-fluorophenyl)-2-hydroxyindol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid?
The canonical SMILES for 3-[3-[[1-(4-fluorophenyl)-2-hydroxyindol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid is O=C(O)c1cccc(-c2cccc(/N=N/c3c(O)n(-c4ccc(F)cc4)c4ccccc34)c2O)c1.
What is the InChIKey of 3-[3-[[1-(4-fluorophenyl)-2-hydroxyindol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid?
The InChIKey is SNKGMJAPWGRCLB-QVIHXGFCSA-N. The full InChI is InChI=1S/C27H18FN3O4/c28-18-11-13-19(14-12-18)31-23-10-2-1-7-21(23)24(26(31)33)30-29-22-9-4-8-20(25(22)32)16-5-3-6-17(15-16)27(34)35/h1-15,32-33H,(H,34,35)/b30-29+.
What are the key properties of 3-[3-[[1-(4-fluorophenyl)-2-hydroxyindol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid?
3-[3-[[1-(4-fluorophenyl)-2-hydroxyindol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid has a molecular weight of 467.46 g/mol, XLogP of 6.96, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[1-(4-fluorophenyl)-2-hydroxyindol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid is sourced from PubChem (CID 135414484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).