3-[3-[[4,5-difluoro-2-hydroxy-1-(4-propan-2-ylphenyl)indol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid

C30H23F2N3O4 — CID 135407435

IUPAC3-[3-[[4,5-difluoro-2-hydroxy-1-(4-propan-2-ylphenyl)indol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid
SMILESCC(C)c1ccc(-n2c(O)c(/N=N/c3cccc(-c4cccc(C(=O)O)c4)c3O)c3c(F)c(F)ccc32)cc1
InChIInChI=1S/C30H23F2N3O4/c1-16(2)17-9-11-20(12-10-17)35-24-14-13-22(31)26(32)25(24)27(29(35)37)34-33-23-8-4-7-21(28(23)36)18-5-3-6-19(15-18)30(38)39/h3-16,36-37H,1-2H3,(H,38,39)/b34-33+
InChIKeyNZAZRKMHNMQXCK-JEIPZWNWSA-N
MW527.53 g/mol
LogP8.22
Rot. Bonds6

About 3-[3-[[4,5-difluoro-2-hydroxy-1-(4-propan-2-ylphenyl)indol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid

3-[3-[[4,5-difluoro-2-hydroxy-1-(4-propan-2-ylphenyl)indol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid (PubChem CID 135407435) has the molecular formula C30H23F2N3O4 and a molecular weight of 527.53 g/mol. Its IUPAC name is 3-[3-[[4,5-difluoro-2-hydroxy-1-(4-propan-2-ylphenyl)indol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[[4,5-difluoro-2-hydroxy-1-(4-propan-2-ylphenyl)indol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid
PubChem CID135407435
Molecular FormulaC30H23F2N3O4
Molecular Weight527.53 g/mol
Exact Mass527.17
IUPAC Name3-[3-[[4,5-difluoro-2-hydroxy-1-(4-propan-2-ylphenyl)indol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid
SMILESCC(C)c1ccc(-n2c(O)c(/N=N/c3cccc(-c4cccc(C(=O)O)c4)c3O)c3c(F)c(F)ccc32)cc1
InChIInChI=1S/C30H23F2N3O4/c1-16(2)17-9-11-20(12-10-17)35-24-14-13-22(31)26(32)25(24)27(29(35)37)34-33-23-8-4-7-21(28(23)36)18-5-3-6-19(15-18)30(38)39/h3-16,36-37H,1-2H3,(H,38,39)/b34-33+
InChIKeyNZAZRKMHNMQXCK-JEIPZWNWSA-N
XLogP8.22
TPSA107.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.53
LogP ≤ 58.22
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-[[4,5-difluoro-2-hydroxy-1-(4-propan-2-ylphenyl)indol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid?
The IUPAC name of 3-[3-[[4,5-difluoro-2-hydroxy-1-(4-propan-2-ylphenyl)indol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid (CID 135407435) is 3-[3-[[4,5-difluoro-2-hydroxy-1-(4-propan-2-ylphenyl)indol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid.
What is the SMILES notation for 3-[3-[[4,5-difluoro-2-hydroxy-1-(4-propan-2-ylphenyl)indol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid?
The canonical SMILES for 3-[3-[[4,5-difluoro-2-hydroxy-1-(4-propan-2-ylphenyl)indol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid is CC(C)c1ccc(-n2c(O)c(/N=N/c3cccc(-c4cccc(C(=O)O)c4)c3O)c3c(F)c(F)ccc32)cc1.
What is the InChIKey of 3-[3-[[4,5-difluoro-2-hydroxy-1-(4-propan-2-ylphenyl)indol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid?
The InChIKey is NZAZRKMHNMQXCK-JEIPZWNWSA-N. The full InChI is InChI=1S/C30H23F2N3O4/c1-16(2)17-9-11-20(12-10-17)35-24-14-13-22(31)26(32)25(24)27(29(35)37)34-33-23-8-4-7-21(28(23)36)18-5-3-6-19(15-18)30(38)39/h3-16,36-37H,1-2H3,(H,38,39)/b34-33+.
What are the key properties of 3-[3-[[4,5-difluoro-2-hydroxy-1-(4-propan-2-ylphenyl)indol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid?
3-[3-[[4,5-difluoro-2-hydroxy-1-(4-propan-2-ylphenyl)indol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid has a molecular weight of 527.53 g/mol, XLogP of 8.22, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4,5-difluoro-2-hydroxy-1-(4-propan-2-ylphenyl)indol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid is sourced from PubChem (CID 135407435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).