1-O-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl] 5-O-methyl 2,2,4,4-tetramethylpentanedioate

C26H34N4O6 — CID 54370112

IUPAC1-O-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl] 5-O-methyl 2,2,4,4-tetramethylpentanedioate
SMILESCCN(CCOC(=O)C(C)(C)CC(C)(C)C(=O)OC)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C26H34N4O6/c1-7-29(16-17-36-24(32)26(4,5)18-25(2,3)23(31)35-6)21-12-8-19(9-13-21)27-28-20-10-14-22(15-11-20)30(33)34/h8-15H,7,16-18H2,1-6H3/b28-27+
InChIKeyUSOUICHABWKPQD-BYYHNAKLSA-N
MW498.58 g/mol
LogP6.00
Rot. Bonds12

About 1-O-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl] 5-O-methyl 2,2,4,4-tetramethylpentanedioate

1-O-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl] 5-O-methyl 2,2,4,4-tetramethylpentanedioate (PubChem CID 54370112) has the molecular formula C26H34N4O6 and a molecular weight of 498.58 g/mol. Its IUPAC name is 1-O-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl] 5-O-methyl 2,2,4,4-tetramethylpentanedioate.

Molecular Properties

Compound Name1-O-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl] 5-O-methyl 2,2,4,4-tetramethylpentanedioate
PubChem CID54370112
Molecular FormulaC26H34N4O6
Molecular Weight498.58 g/mol
Exact Mass498.25
IUPAC Name1-O-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl] 5-O-methyl 2,2,4,4-tetramethylpentanedioate
SMILESCCN(CCOC(=O)C(C)(C)CC(C)(C)C(=O)OC)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C26H34N4O6/c1-7-29(16-17-36-24(32)26(4,5)18-25(2,3)23(31)35-6)21-12-8-19(9-13-21)27-28-20-10-14-22(15-11-20)30(33)34/h8-15H,7,16-18H2,1-6H3/b28-27+
InChIKeyUSOUICHABWKPQD-BYYHNAKLSA-N
XLogP6.00
TPSA123.70 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.58
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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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Related Compounds

4-(4-Nitrophenylazo)-N-(2-cyanoethyl)-N-(2-acetoxyethyl)aniline
CID 110106
Disperse Red 1 methacrylate
CID 5044442
Ethanol, 2,2'-[[4-[2-(4-nitrophenyl)diazenyl]phenyl]imino]bis-, 1,1'-diacetate
CID 105341
Acetic acid 2-(ethyl[4-(4-nitro-phenylazo)-phenyl]-amino]-ethyl ester
CID 14474035
Propanenitrile, 3-[[4-[2-(4-nitrophenyl)diazenyl]phenyl][2-(1-oxopropoxy)ethyl]amino]-
CID 106142
Ethanol, 2,2'-[[3-methyl-4-[(4-nitrophenyl)azo]phenyl]imino]bis-, diacetate (ester)
CID 116931
Propanoic acid, 2-methyl-, 2-[(2-cyanoethyl)[4-[2-(4-nitrophenyl)diazenyl]phenyl]amino]ethyl ester
CID 173488
Acetic acid, cyano-, 2-[ethyl[4-[(4-nitrophenyl)azo]phenyl]amino]ethyl ester
CID 624978
2-[4-(4-Nitrophenyl)piperazin-1-yl]ethyl pentanoate
CID 138983165
2-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-methylprop-2-enoate
CID 13707667
N-allyl-N-(2-methacryloyloxyethyl)-4-(4'-nitrophenylazo) benzenamine
CID 19702674
2-[N-ethyl-4-[(2-methyl-4-nitrophenyl)diazenyl]anilino]ethyl acetate
CID 20631287

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl] 5-O-methyl 2,2,4,4-tetramethylpentanedioate?
The IUPAC name of 1-O-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl] 5-O-methyl 2,2,4,4-tetramethylpentanedioate (CID 54370112) is 1-O-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl] 5-O-methyl 2,2,4,4-tetramethylpentanedioate.
What is the SMILES notation for 1-O-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl] 5-O-methyl 2,2,4,4-tetramethylpentanedioate?
The canonical SMILES for 1-O-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl] 5-O-methyl 2,2,4,4-tetramethylpentanedioate is CCN(CCOC(=O)C(C)(C)CC(C)(C)C(=O)OC)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-O-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl] 5-O-methyl 2,2,4,4-tetramethylpentanedioate?
The InChIKey is USOUICHABWKPQD-BYYHNAKLSA-N. The full InChI is InChI=1S/C26H34N4O6/c1-7-29(16-17-36-24(32)26(4,5)18-25(2,3)23(31)35-6)21-12-8-19(9-13-21)27-28-20-10-14-22(15-11-20)30(33)34/h8-15H,7,16-18H2,1-6H3/b28-27+.
What are the key properties of 1-O-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl] 5-O-methyl 2,2,4,4-tetramethylpentanedioate?
1-O-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl] 5-O-methyl 2,2,4,4-tetramethylpentanedioate has a molecular weight of 498.58 g/mol, XLogP of 6.00, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl] 5-O-methyl 2,2,4,4-tetramethylpentanedioate is sourced from PubChem (CID 54370112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).