4-[(4-nitrophenyl)diazenyl]-3-[(8E,11E)-pentadeca-8,11-dienyl]phenol

C27H35N3O3 — CID 136771628

IUPAC4-[(4-nitrophenyl)diazenyl]-3-[(8E,11E)-pentadeca-8,11-dienyl]phenol
SMILESCCC/C=C/C/C=C/CCCCCCCc1cc(O)ccc1/N=N/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H35N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-22-26(31)20-21-27(23)29-28-24-16-18-25(19-17-24)30(32)33/h4-5,7-8,16-22,31H,2-3,6,9-15H2,1H3/b5-4+,8-7+,29-28+
InChIKeyKVXQVUVAUXTOTC-AKXXHZOKSA-N
MW449.60 g/mol
LogP8.90
Rot. Bonds15

About 4-[(4-nitrophenyl)diazenyl]-3-[(8E,11E)-pentadeca-8,11-dienyl]phenol

4-[(4-nitrophenyl)diazenyl]-3-[(8E,11E)-pentadeca-8,11-dienyl]phenol (PubChem CID 136771628) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is 4-[(4-nitrophenyl)diazenyl]-3-[(8E,11E)-pentadeca-8,11-dienyl]phenol.

Molecular Properties

Compound Name4-[(4-nitrophenyl)diazenyl]-3-[(8E,11E)-pentadeca-8,11-dienyl]phenol
PubChem CID136771628
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name4-[(4-nitrophenyl)diazenyl]-3-[(8E,11E)-pentadeca-8,11-dienyl]phenol
SMILESCCC/C=C/C/C=C/CCCCCCCc1cc(O)ccc1/N=N/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H35N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-22-26(31)20-21-27(23)29-28-24-16-18-25(19-17-24)30(32)33/h4-5,7-8,16-22,31H,2-3,6,9-15H2,1H3/b5-4+,8-7+,29-28+
InChIKeyKVXQVUVAUXTOTC-AKXXHZOKSA-N
XLogP8.90
TPSA88.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.60
LogP ≤ 58.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-nitrophenyl)diazenyl]-3-[(8E,11E)-pentadeca-8,11-dienyl]phenol?
The IUPAC name of 4-[(4-nitrophenyl)diazenyl]-3-[(8E,11E)-pentadeca-8,11-dienyl]phenol (CID 136771628) is 4-[(4-nitrophenyl)diazenyl]-3-[(8E,11E)-pentadeca-8,11-dienyl]phenol.
What is the SMILES notation for 4-[(4-nitrophenyl)diazenyl]-3-[(8E,11E)-pentadeca-8,11-dienyl]phenol?
The canonical SMILES for 4-[(4-nitrophenyl)diazenyl]-3-[(8E,11E)-pentadeca-8,11-dienyl]phenol is CCC/C=C/C/C=C/CCCCCCCc1cc(O)ccc1/N=N/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-[(4-nitrophenyl)diazenyl]-3-[(8E,11E)-pentadeca-8,11-dienyl]phenol?
The InChIKey is KVXQVUVAUXTOTC-AKXXHZOKSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-22-26(31)20-21-27(23)29-28-24-16-18-25(19-17-24)30(32)33/h4-5,7-8,16-22,31H,2-3,6,9-15H2,1H3/b5-4+,8-7+,29-28+.
What are the key properties of 4-[(4-nitrophenyl)diazenyl]-3-[(8E,11E)-pentadeca-8,11-dienyl]phenol?
4-[(4-nitrophenyl)diazenyl]-3-[(8E,11E)-pentadeca-8,11-dienyl]phenol has a molecular weight of 449.60 g/mol, XLogP of 8.90, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-nitrophenyl)diazenyl]-3-[(8E,11E)-pentadeca-8,11-dienyl]phenol is sourced from PubChem (CID 136771628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).