dihexyl (2S,3R)-2,3-bis[6-[4-[(4-nitrophenyl)diazenyl]phenoxy]hexoxy]butanedioate

C52H68N6O12 — CID 102383801

IUPACdihexyl (2S,3R)-2,3-bis[6-[4-[(4-nitrophenyl)diazenyl]phenoxy]hexoxy]butanedioate
SMILESCCCCCCOC(=O)[C@@H](OCCCCCCOc1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1)[C@@H](OCCCCCCOc1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1)C(=O)OCCCCCC
InChIInChI=1S/C52H68N6O12/c1-3-5-7-13-39-69-51(59)49(67-37-17-11-9-15-35-65-47-31-23-43(24-32-47)55-53-41-19-27-45(28-20-41)57(61)62)50(52(60)70-40-14-8-6-4-2)68-38-18-12-10-16-36-66-48-33-25-44(26-34-48)56-54-42-21-29-46(30-22-42)58(63)64/h19-34,49-50H,3-18,35-40H2,1-2H3/b55-53+,56-54+/t49-,50+
InChIKeyCJIJEIIQYOJJEU-FEWDVUHBSA-N
MW969.15 g/mol
LogP13.93
Rot. Bonds37

About dihexyl (2S,3R)-2,3-bis[6-[4-[(4-nitrophenyl)diazenyl]phenoxy]hexoxy]butanedioate

dihexyl (2S,3R)-2,3-bis[6-[4-[(4-nitrophenyl)diazenyl]phenoxy]hexoxy]butanedioate (PubChem CID 102383801) has the molecular formula C52H68N6O12 and a molecular weight of 969.15 g/mol. Its IUPAC name is dihexyl (2S,3R)-2,3-bis[6-[4-[(4-nitrophenyl)diazenyl]phenoxy]hexoxy]butanedioate.

Molecular Properties

Compound Namedihexyl (2S,3R)-2,3-bis[6-[4-[(4-nitrophenyl)diazenyl]phenoxy]hexoxy]butanedioate
PubChem CID102383801
Molecular FormulaC52H68N6O12
Molecular Weight969.15 g/mol
Exact Mass968.49
IUPAC Namedihexyl (2S,3R)-2,3-bis[6-[4-[(4-nitrophenyl)diazenyl]phenoxy]hexoxy]butanedioate
SMILESCCCCCCOC(=O)[C@@H](OCCCCCCOc1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1)[C@@H](OCCCCCCOc1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1)C(=O)OCCCCCC
InChIInChI=1S/C52H68N6O12/c1-3-5-7-13-39-69-51(59)49(67-37-17-11-9-15-35-65-47-31-23-43(24-32-47)55-53-41-19-27-45(28-20-41)57(61)62)50(52(60)70-40-14-8-6-4-2)68-38-18-12-10-16-36-66-48-33-25-44(26-34-48)56-54-42-21-29-46(30-22-42)58(63)64/h19-34,49-50H,3-18,35-40H2,1-2H3/b55-53+,56-54+/t49-,50+
InChIKeyCJIJEIIQYOJJEU-FEWDVUHBSA-N
XLogP13.93
TPSA225.24 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds37
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500969.15
LogP ≤ 513.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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

[4-[(4-nitrophenyl)diazenyl]phenyl] 4-hexoxybenzoate
CID 101394284
(4-nitrophenyl)-[4-[8-[4-[(4-nitrophenyl)diazenyl]phenoxy]octoxy]phenyl]diazene
CID 102425996
1-nitro-4-octadecoxybenzene
CID 4258205
6-[4-[(4-nitrophenyl)diazenyl]phenoxy]hexyl 4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate
CID 146434282
[3-[4-[5-(4-decoxybenzoyl)oxy-2-[(4-nitrophenyl)diazenyl]phenoxy]butoxy]-4-[(4-nitrophenyl)diazenyl]phenyl] 4-decoxybenzoate
CID 102582532
formic acid;1-hexoxy-4-nitrobenzene
CID 171658812
1-nitro-4-[1-(4-octoxyphenyl)ethenyl]benzene
CID 19835485
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
1-nitro-4-(4-pentoxyphenyl)benzene
CID 4261688
decyl (4-nitrophenyl) carbonate
CID 139808256
bis(4-heptoxyphenyl)diazene
CID 13087198

Frequently Asked Questions

What is the IUPAC name of dihexyl (2S,3R)-2,3-bis[6-[4-[(4-nitrophenyl)diazenyl]phenoxy]hexoxy]butanedioate?
The IUPAC name of dihexyl (2S,3R)-2,3-bis[6-[4-[(4-nitrophenyl)diazenyl]phenoxy]hexoxy]butanedioate (CID 102383801) is dihexyl (2S,3R)-2,3-bis[6-[4-[(4-nitrophenyl)diazenyl]phenoxy]hexoxy]butanedioate.
What is the SMILES notation for dihexyl (2S,3R)-2,3-bis[6-[4-[(4-nitrophenyl)diazenyl]phenoxy]hexoxy]butanedioate?
The canonical SMILES for dihexyl (2S,3R)-2,3-bis[6-[4-[(4-nitrophenyl)diazenyl]phenoxy]hexoxy]butanedioate is CCCCCCOC(=O)[C@@H](OCCCCCCOc1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1)[C@@H](OCCCCCCOc1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1)C(=O)OCCCCCC.
What is the InChIKey of dihexyl (2S,3R)-2,3-bis[6-[4-[(4-nitrophenyl)diazenyl]phenoxy]hexoxy]butanedioate?
The InChIKey is CJIJEIIQYOJJEU-FEWDVUHBSA-N. The full InChI is InChI=1S/C52H68N6O12/c1-3-5-7-13-39-69-51(59)49(67-37-17-11-9-15-35-65-47-31-23-43(24-32-47)55-53-41-19-27-45(28-20-41)57(61)62)50(52(60)70-40-14-8-6-4-2)68-38-18-12-10-16-36-66-48-33-25-44(26-34-48)56-54-42-21-29-46(30-22-42)58(63)64/h19-34,49-50H,3-18,35-40H2,1-2H3/b55-53+,56-54+/t49-,50+.
What are the key properties of dihexyl (2S,3R)-2,3-bis[6-[4-[(4-nitrophenyl)diazenyl]phenoxy]hexoxy]butanedioate?
dihexyl (2S,3R)-2,3-bis[6-[4-[(4-nitrophenyl)diazenyl]phenoxy]hexoxy]butanedioate has a molecular weight of 969.15 g/mol, XLogP of 13.93, 37 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for dihexyl (2S,3R)-2,3-bis[6-[4-[(4-nitrophenyl)diazenyl]phenoxy]hexoxy]butanedioate is sourced from PubChem (CID 102383801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).