6-[4-[(4-nitrophenyl)diazenyl]phenoxy]hexyl 4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate

C31H45N3O5 — CID 146434282

IUPAC6-[4-[(4-nitrophenyl)diazenyl]phenoxy]hexyl 4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate
SMILESCCC(C)(C)CC(C(=O)OCCCCCCOc1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1)C(C)(C)CC
InChIInChI=1S/C31H45N3O5/c1-7-30(3,4)23-28(31(5,6)8-2)29(35)39-22-12-10-9-11-21-38-27-19-15-25(16-20-27)33-32-24-13-17-26(18-14-24)34(36)37/h13-20,28H,7-12,21-23H2,1-6H3/b33-32+
InChIKeyVAKULFYUEYQFOU-ULIFNZDWSA-N
MW539.72 g/mol
LogP9.37
Rot. Bonds17

About 6-[4-[(4-nitrophenyl)diazenyl]phenoxy]hexyl 4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate

6-[4-[(4-nitrophenyl)diazenyl]phenoxy]hexyl 4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate (PubChem CID 146434282) has the molecular formula C31H45N3O5 and a molecular weight of 539.72 g/mol. Its IUPAC name is 6-[4-[(4-nitrophenyl)diazenyl]phenoxy]hexyl 4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate.

Molecular Properties

Compound Name6-[4-[(4-nitrophenyl)diazenyl]phenoxy]hexyl 4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate
PubChem CID146434282
Molecular FormulaC31H45N3O5
Molecular Weight539.72 g/mol
Exact Mass539.34
IUPAC Name6-[4-[(4-nitrophenyl)diazenyl]phenoxy]hexyl 4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate
SMILESCCC(C)(C)CC(C(=O)OCCCCCCOc1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1)C(C)(C)CC
InChIInChI=1S/C31H45N3O5/c1-7-30(3,4)23-28(31(5,6)8-2)29(35)39-22-12-10-9-11-21-38-27-19-15-25(16-20-27)33-32-24-13-17-26(18-14-24)34(36)37/h13-20,28H,7-12,21-23H2,1-6H3/b33-32+
InChIKeyVAKULFYUEYQFOU-ULIFNZDWSA-N
XLogP9.37
TPSA103.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.72
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

dihexyl (2S,3R)-2,3-bis[6-[4-[(4-nitrophenyl)diazenyl]phenoxy]hexoxy]butanedioate
CID 102383801
(4-nitrophenyl)-[4-[8-[4-[(4-nitrophenyl)diazenyl]phenoxy]octoxy]phenyl]diazene
CID 102425996
[4-[(4-nitrophenyl)diazenyl]phenyl] 4-hexoxybenzoate
CID 101394284
N,N-diethyl-10-[4-[(4-nitrophenyl)diazenyl]phenoxy]decan-1-amine
CID 101457870
N,N-diethyl-6-[4-[(4-nitrophenyl)diazenyl]phenoxy]hexan-1-amine
CID 101077613
[4-(3-methylbutoxy)phenyl]-(4-nitrophenyl)diazene
CID 177395808
1-nitro-4-octadecoxybenzene
CID 4258205
4-[4-[[4-(diethylamino)phenyl]diazenyl]phenoxy]butyl 2-tert-butyl-4,4-dimethylpentanoate
CID 130352027
(4-nitrophenyl)-[4-(3-trimethoxysilylpropoxy)phenyl]diazene
CID 86173257
2-amino-12-(4-nitrophenoxy)dodecanoic acid
CID 145451105
2,2-dimethyl-6-(4-nitrophenoxy)hexanoic acid
CID 106714337
formic acid;1-hexoxy-4-nitrobenzene
CID 171658812

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(4-nitrophenyl)diazenyl]phenoxy]hexyl 4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate?
The IUPAC name of 6-[4-[(4-nitrophenyl)diazenyl]phenoxy]hexyl 4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate (CID 146434282) is 6-[4-[(4-nitrophenyl)diazenyl]phenoxy]hexyl 4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate.
What is the SMILES notation for 6-[4-[(4-nitrophenyl)diazenyl]phenoxy]hexyl 4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate?
The canonical SMILES for 6-[4-[(4-nitrophenyl)diazenyl]phenoxy]hexyl 4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate is CCC(C)(C)CC(C(=O)OCCCCCCOc1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1)C(C)(C)CC.
What is the InChIKey of 6-[4-[(4-nitrophenyl)diazenyl]phenoxy]hexyl 4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate?
The InChIKey is VAKULFYUEYQFOU-ULIFNZDWSA-N. The full InChI is InChI=1S/C31H45N3O5/c1-7-30(3,4)23-28(31(5,6)8-2)29(35)39-22-12-10-9-11-21-38-27-19-15-25(16-20-27)33-32-24-13-17-26(18-14-24)34(36)37/h13-20,28H,7-12,21-23H2,1-6H3/b33-32+.
What are the key properties of 6-[4-[(4-nitrophenyl)diazenyl]phenoxy]hexyl 4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate?
6-[4-[(4-nitrophenyl)diazenyl]phenoxy]hexyl 4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate has a molecular weight of 539.72 g/mol, XLogP of 9.37, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(4-nitrophenyl)diazenyl]phenoxy]hexyl 4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate is sourced from PubChem (CID 146434282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).