4-[2-hydroxy-3-[[2-hydroxy-1-(4-propylphenyl)indol-3-yl]diazenyl]phenyl]benzoic acid

C30H25N3O4 — CID 135424708

IUPAC4-[2-hydroxy-3-[[2-hydroxy-1-(4-propylphenyl)indol-3-yl]diazenyl]phenyl]benzoic acid
SMILESCCCc1ccc(-n2c(O)c(/N=N/c3cccc(-c4ccc(C(=O)O)cc4)c3O)c3ccccc32)cc1
InChIInChI=1S/C30H25N3O4/c1-2-6-19-11-17-22(18-12-19)33-26-10-4-3-7-24(26)27(29(33)35)32-31-25-9-5-8-23(28(25)34)20-13-15-21(16-14-20)30(36)37/h3-5,7-18,34-35H,2,6H2,1H3,(H,36,37)/b32-31+
InChIKeyONLUJNXPNVRDGK-QNEJGDQOSA-N
MW491.55 g/mol
LogP7.77
Rot. Bonds7

About 4-[2-hydroxy-3-[[2-hydroxy-1-(4-propylphenyl)indol-3-yl]diazenyl]phenyl]benzoic acid

4-[2-hydroxy-3-[[2-hydroxy-1-(4-propylphenyl)indol-3-yl]diazenyl]phenyl]benzoic acid (PubChem CID 135424708) has the molecular formula C30H25N3O4 and a molecular weight of 491.55 g/mol. Its IUPAC name is 4-[2-hydroxy-3-[[2-hydroxy-1-(4-propylphenyl)indol-3-yl]diazenyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[2-hydroxy-3-[[2-hydroxy-1-(4-propylphenyl)indol-3-yl]diazenyl]phenyl]benzoic acid
PubChem CID135424708
Molecular FormulaC30H25N3O4
Molecular Weight491.55 g/mol
Exact Mass491.18
IUPAC Name4-[2-hydroxy-3-[[2-hydroxy-1-(4-propylphenyl)indol-3-yl]diazenyl]phenyl]benzoic acid
SMILESCCCc1ccc(-n2c(O)c(/N=N/c3cccc(-c4ccc(C(=O)O)cc4)c3O)c3ccccc32)cc1
InChIInChI=1S/C30H25N3O4/c1-2-6-19-11-17-22(18-12-19)33-26-10-4-3-7-24(26)27(29(33)35)32-31-25-9-5-8-23(28(25)34)20-13-15-21(16-14-20)30(36)37/h3-5,7-18,34-35H,2,6H2,1H3,(H,36,37)/b32-31+
InChIKeyONLUJNXPNVRDGK-QNEJGDQOSA-N
XLogP7.77
TPSA107.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.55
LogP ≤ 57.77
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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Related Compounds

3-[2-hydroxy-3-[[2-hydroxy-1-(4-propylphenyl)-5-(trifluoromethyl)indol-3-yl]diazenyl]phenyl]benzoic acid
CID 135508156
2-[3-[[3-(3,5-dimethylphenyl)-2-hydroxyphenyl]diazenyl]-2-hydroxyindol-1-yl]acetic acid
CID 135796773
3-[3-[[5-fluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-hydroxyindol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid
CID 135438399
4-[2-(4-pentylphenyl)phenyl]benzoic acid
CID 139608159
3-[3-[(1-benzyl-5-chloro-2-hydroxyindol-3-yl)diazenyl]-2-hydroxyphenyl]benzoic acid
CID 135424907
4-[[2-hydroxy-1-(2-methylpropyl)indol-3-yl]diazenyl]benzoic acid
CID 135692431
ethane;4-propylbenzoic acid
CID 91047964
2-phenyl-9-[4-[6-(4-propylphenyl)pyren-1-yl]phenyl]carbazole
CID 88536147
21-phenyl-10-(4-propylphenyl)-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18-nonaen-20-one
CID 123790370
4-[2-hydroxy-3-[(E)-[(4-methylbenzoyl)hydrazinylidene]methyl]indol-1-yl]benzoic acid
CID 135796826
1-phenyl-4-propylbenzene;2-(4-propylphenyl)benzoate
CID 23324392
4-naphthalen-1-ylbenzoic acid
CID 2760151

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-[[2-hydroxy-1-(4-propylphenyl)indol-3-yl]diazenyl]phenyl]benzoic acid?
The IUPAC name of 4-[2-hydroxy-3-[[2-hydroxy-1-(4-propylphenyl)indol-3-yl]diazenyl]phenyl]benzoic acid (CID 135424708) is 4-[2-hydroxy-3-[[2-hydroxy-1-(4-propylphenyl)indol-3-yl]diazenyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[2-hydroxy-3-[[2-hydroxy-1-(4-propylphenyl)indol-3-yl]diazenyl]phenyl]benzoic acid?
The canonical SMILES for 4-[2-hydroxy-3-[[2-hydroxy-1-(4-propylphenyl)indol-3-yl]diazenyl]phenyl]benzoic acid is CCCc1ccc(-n2c(O)c(/N=N/c3cccc(-c4ccc(C(=O)O)cc4)c3O)c3ccccc32)cc1.
What is the InChIKey of 4-[2-hydroxy-3-[[2-hydroxy-1-(4-propylphenyl)indol-3-yl]diazenyl]phenyl]benzoic acid?
The InChIKey is ONLUJNXPNVRDGK-QNEJGDQOSA-N. The full InChI is InChI=1S/C30H25N3O4/c1-2-6-19-11-17-22(18-12-19)33-26-10-4-3-7-24(26)27(29(33)35)32-31-25-9-5-8-23(28(25)34)20-13-15-21(16-14-20)30(36)37/h3-5,7-18,34-35H,2,6H2,1H3,(H,36,37)/b32-31+.
What are the key properties of 4-[2-hydroxy-3-[[2-hydroxy-1-(4-propylphenyl)indol-3-yl]diazenyl]phenyl]benzoic acid?
4-[2-hydroxy-3-[[2-hydroxy-1-(4-propylphenyl)indol-3-yl]diazenyl]phenyl]benzoic acid has a molecular weight of 491.55 g/mol, XLogP of 7.77, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-[[2-hydroxy-1-(4-propylphenyl)indol-3-yl]diazenyl]phenyl]benzoic acid is sourced from PubChem (CID 135424708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).