4-[(2-chloro-5-nitrophenyl)diazenyl]-3-[(8E,11E)-pentadeca-8,11-dienyl]phenol

C27H34ClN3O3 — CID 136771637

IUPAC4-[(2-chloro-5-nitrophenyl)diazenyl]-3-[(8E,11E)-pentadeca-8,11-dienyl]phenol
SMILESCCC/C=C/C/C=C/CCCCCCCc1cc(O)ccc1/N=N/c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C27H34ClN3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-20-24(32)17-19-26(22)29-30-27-21-23(31(33)34)16-18-25(27)28/h4-5,7-8,16-21,32H,2-3,6,9-15H2,1H3/b5-4+,8-7+,30-29+
InChIKeyIREONJJXBQSWKX-OUQYGMHTSA-N
MW484.04 g/mol
LogP9.55
Rot. Bonds15

About 4-[(2-chloro-5-nitrophenyl)diazenyl]-3-[(8E,11E)-pentadeca-8,11-dienyl]phenol

4-[(2-chloro-5-nitrophenyl)diazenyl]-3-[(8E,11E)-pentadeca-8,11-dienyl]phenol (PubChem CID 136771637) has the molecular formula C27H34ClN3O3 and a molecular weight of 484.04 g/mol. Its IUPAC name is 4-[(2-chloro-5-nitrophenyl)diazenyl]-3-[(8E,11E)-pentadeca-8,11-dienyl]phenol.

Molecular Properties

Compound Name4-[(2-chloro-5-nitrophenyl)diazenyl]-3-[(8E,11E)-pentadeca-8,11-dienyl]phenol
PubChem CID136771637
Molecular FormulaC27H34ClN3O3
Molecular Weight484.04 g/mol
Exact Mass483.23
IUPAC Name4-[(2-chloro-5-nitrophenyl)diazenyl]-3-[(8E,11E)-pentadeca-8,11-dienyl]phenol
SMILESCCC/C=C/C/C=C/CCCCCCCc1cc(O)ccc1/N=N/c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C27H34ClN3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-20-24(32)17-19-26(22)29-30-27-21-23(31(33)34)16-18-25(27)28/h4-5,7-8,16-21,32H,2-3,6,9-15H2,1H3/b5-4+,8-7+,30-29+
InChIKeyIREONJJXBQSWKX-OUQYGMHTSA-N
XLogP9.55
TPSA88.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.04
LogP ≤ 59.55
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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Related Compounds

4-[(2-chloro-4-nitrophenyl)diazenyl]-3-[(8E,11E)-pentadeca-8,11-dienyl]phenol
CID 136771635
4-[(4-nitrophenyl)diazenyl]-3-[(8E,11E)-pentadeca-8,11-dienyl]phenol
CID 136771628
(Z,8R)-1-(5-nitro-1,3-benzoxazol-2-yl)heptadec-11-en-8-ol
CID 25187213
4-[[4-(2-methylbutanoyloxy)-2-[(8Z,11Z)-pentadeca-8,11-dienyl]phenyl]diazenyl]benzoic acid
CID 59927745
1,1-dichloro-N-(2-chloro-5-nitrophenyl)methanimine
CID 86632875
2-[(Z)-heptadec-8-enyl]-6-nitro-1H-benzimidazole
CID 42604377
2-fluoro-4-nitro-1-tetradecylbenzene
CID 141232177
4-nitro-1-[4-nitro-2-[(E)-oct-1-enyl]phenyl]-2-[(E)-oct-1-enyl]benzene
CID 58720490
2-(butoxymethyl)-1-chloro-4-nitrobenzene
CID 43267660
2,6-dibutyl-4-nitrophenol
CID 54366619
2-ethyl-5-nitrophenol
CID 18980077
N-[(2-chloro-5-nitrophenyl)methylideneamino]hexanamide
CID 4955557

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-5-nitrophenyl)diazenyl]-3-[(8E,11E)-pentadeca-8,11-dienyl]phenol?
The IUPAC name of 4-[(2-chloro-5-nitrophenyl)diazenyl]-3-[(8E,11E)-pentadeca-8,11-dienyl]phenol (CID 136771637) is 4-[(2-chloro-5-nitrophenyl)diazenyl]-3-[(8E,11E)-pentadeca-8,11-dienyl]phenol.
What is the SMILES notation for 4-[(2-chloro-5-nitrophenyl)diazenyl]-3-[(8E,11E)-pentadeca-8,11-dienyl]phenol?
The canonical SMILES for 4-[(2-chloro-5-nitrophenyl)diazenyl]-3-[(8E,11E)-pentadeca-8,11-dienyl]phenol is CCC/C=C/C/C=C/CCCCCCCc1cc(O)ccc1/N=N/c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 4-[(2-chloro-5-nitrophenyl)diazenyl]-3-[(8E,11E)-pentadeca-8,11-dienyl]phenol?
The InChIKey is IREONJJXBQSWKX-OUQYGMHTSA-N. The full InChI is InChI=1S/C27H34ClN3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-20-24(32)17-19-26(22)29-30-27-21-23(31(33)34)16-18-25(27)28/h4-5,7-8,16-21,32H,2-3,6,9-15H2,1H3/b5-4+,8-7+,30-29+.
What are the key properties of 4-[(2-chloro-5-nitrophenyl)diazenyl]-3-[(8E,11E)-pentadeca-8,11-dienyl]phenol?
4-[(2-chloro-5-nitrophenyl)diazenyl]-3-[(8E,11E)-pentadeca-8,11-dienyl]phenol has a molecular weight of 484.04 g/mol, XLogP of 9.55, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-5-nitrophenyl)diazenyl]-3-[(8E,11E)-pentadeca-8,11-dienyl]phenol is sourced from PubChem (CID 136771637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).