4-(N-[4-hydroxy-4-[(4-nitrophenyl)diazenyl]cyclohexa-1,5-dien-1-yl]anilino)phenol

C24H20N4O4 — CID 86752884

IUPAC4-(N-[4-hydroxy-4-[(4-nitrophenyl)diazenyl]cyclohexa-1,5-dien-1-yl]anilino)phenol
SMILESO=[N+]([O-])c1ccc(/N=N/C2(O)C=CC(N(c3ccccc3)c3ccc(O)cc3)=CC2)cc1
InChIInChI=1S/C24H20N4O4/c29-23-12-10-20(11-13-23)27(19-4-2-1-3-5-19)21-14-16-24(30,17-15-21)26-25-18-6-8-22(9-7-18)28(31)32/h1-16,29-30H,17H2/b26-25+
InChIKeyONNAQQDAGIJBLK-OCEACIFDSA-N
MW428.45 g/mol
LogP5.75
Rot. Bonds6

About 4-(N-[4-hydroxy-4-[(4-nitrophenyl)diazenyl]cyclohexa-1,5-dien-1-yl]anilino)phenol

4-(N-[4-hydroxy-4-[(4-nitrophenyl)diazenyl]cyclohexa-1,5-dien-1-yl]anilino)phenol (PubChem CID 86752884) has the molecular formula C24H20N4O4 and a molecular weight of 428.45 g/mol. Its IUPAC name is 4-(N-[4-hydroxy-4-[(4-nitrophenyl)diazenyl]cyclohexa-1,5-dien-1-yl]anilino)phenol.

Molecular Properties

Compound Name4-(N-[4-hydroxy-4-[(4-nitrophenyl)diazenyl]cyclohexa-1,5-dien-1-yl]anilino)phenol
PubChem CID86752884
Molecular FormulaC24H20N4O4
Molecular Weight428.45 g/mol
Exact Mass428.15
IUPAC Name4-(N-[4-hydroxy-4-[(4-nitrophenyl)diazenyl]cyclohexa-1,5-dien-1-yl]anilino)phenol
SMILESO=[N+]([O-])c1ccc(/N=N/C2(O)C=CC(N(c3ccccc3)c3ccc(O)cc3)=CC2)cc1
InChIInChI=1S/C24H20N4O4/c29-23-12-10-20(11-13-23)27(19-4-2-1-3-5-19)21-14-16-24(30,17-15-21)26-25-18-6-8-22(9-7-18)28(31)32/h1-16,29-30H,17H2/b26-25+
InChIKeyONNAQQDAGIJBLK-OCEACIFDSA-N
XLogP5.75
TPSA111.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.45
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(N-[4-hydroxy-4-[(4-nitrophenyl)diazenyl]cyclohexa-1,5-dien-1-yl]anilino)phenol?
The IUPAC name of 4-(N-[4-hydroxy-4-[(4-nitrophenyl)diazenyl]cyclohexa-1,5-dien-1-yl]anilino)phenol (CID 86752884) is 4-(N-[4-hydroxy-4-[(4-nitrophenyl)diazenyl]cyclohexa-1,5-dien-1-yl]anilino)phenol.
What is the SMILES notation for 4-(N-[4-hydroxy-4-[(4-nitrophenyl)diazenyl]cyclohexa-1,5-dien-1-yl]anilino)phenol?
The canonical SMILES for 4-(N-[4-hydroxy-4-[(4-nitrophenyl)diazenyl]cyclohexa-1,5-dien-1-yl]anilino)phenol is O=[N+]([O-])c1ccc(/N=N/C2(O)C=CC(N(c3ccccc3)c3ccc(O)cc3)=CC2)cc1.
What is the InChIKey of 4-(N-[4-hydroxy-4-[(4-nitrophenyl)diazenyl]cyclohexa-1,5-dien-1-yl]anilino)phenol?
The InChIKey is ONNAQQDAGIJBLK-OCEACIFDSA-N. The full InChI is InChI=1S/C24H20N4O4/c29-23-12-10-20(11-13-23)27(19-4-2-1-3-5-19)21-14-16-24(30,17-15-21)26-25-18-6-8-22(9-7-18)28(31)32/h1-16,29-30H,17H2/b26-25+.
What are the key properties of 4-(N-[4-hydroxy-4-[(4-nitrophenyl)diazenyl]cyclohexa-1,5-dien-1-yl]anilino)phenol?
4-(N-[4-hydroxy-4-[(4-nitrophenyl)diazenyl]cyclohexa-1,5-dien-1-yl]anilino)phenol has a molecular weight of 428.45 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-[4-hydroxy-4-[(4-nitrophenyl)diazenyl]cyclohexa-1,5-dien-1-yl]anilino)phenol is sourced from PubChem (CID 86752884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).