[4-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]diazenyl]phenyl] 4-heptoxybenzoate

C31H38N2O6 — CID 100997085

IUPAC[4-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]diazenyl]phenyl] 4-heptoxybenzoate
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccc(OCCOCCOC)cc3)cc2)cc1
InChIInChI=1S/C31H38N2O6/c1-3-4-5-6-7-20-37-28-14-8-25(9-15-28)31(34)39-30-18-12-27(13-19-30)33-32-26-10-16-29(17-11-26)38-24-23-36-22-21-35-2/h8-19H,3-7,20-24H2,1-2H3/b33-32+
InChIKeyOUEWGRUJWKKBER-ULIFNZDWSA-N
MW534.65 g/mol
LogP7.71
Rot. Bonds18

About [4-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]diazenyl]phenyl] 4-heptoxybenzoate

[4-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]diazenyl]phenyl] 4-heptoxybenzoate (PubChem CID 100997085) has the molecular formula C31H38N2O6 and a molecular weight of 534.65 g/mol. Its IUPAC name is [4-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]diazenyl]phenyl] 4-heptoxybenzoate.

Molecular Properties

Compound Name[4-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]diazenyl]phenyl] 4-heptoxybenzoate
PubChem CID100997085
Molecular FormulaC31H38N2O6
Molecular Weight534.65 g/mol
Exact Mass534.27
IUPAC Name[4-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]diazenyl]phenyl] 4-heptoxybenzoate
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccc(OCCOCCOC)cc3)cc2)cc1
InChIInChI=1S/C31H38N2O6/c1-3-4-5-6-7-20-37-28-14-8-25(9-15-28)31(34)39-30-18-12-27(13-19-30)33-32-26-10-16-29(17-11-26)38-24-23-36-22-21-35-2/h8-19H,3-7,20-24H2,1-2H3/b33-32+
InChIKeyOUEWGRUJWKKBER-ULIFNZDWSA-N
XLogP7.71
TPSA87.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.65
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(4-octoxyphenyl)diazenyl]phenyl] 4-dodecoxybenzoate
CID 102441423
[4-[(4-methylphenyl)diazenyl]phenyl] 4-tetradecoxybenzoate
CID 15421400
[4-[(4-hexadecoxyphenyl)diazenyl]phenyl] benzoate
CID 122206762
[3-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyphenyl] 4-[(4-hexadecoxyphenyl)diazenyl]benzoate
CID 102582644
[4-[[4-(2-methylpropoxy)phenyl]diazenyl]phenyl] 4-octoxybenzoate
CID 101192643
[4-[[4-(2-methylpropoxy)phenyl]diazenyl]phenyl] 4-dodecoxybenzoate
CID 101192645
[4-[[4-(3-methylbutoxy)phenyl]diazenyl]phenyl] 4-dodecoxybenzoate
CID 101192631
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]diazenyl]phenyl] 4-heptoxybenzoate?
The IUPAC name of [4-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]diazenyl]phenyl] 4-heptoxybenzoate (CID 100997085) is [4-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]diazenyl]phenyl] 4-heptoxybenzoate.
What is the SMILES notation for [4-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]diazenyl]phenyl] 4-heptoxybenzoate?
The canonical SMILES for [4-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]diazenyl]phenyl] 4-heptoxybenzoate is CCCCCCCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccc(OCCOCCOC)cc3)cc2)cc1.
What is the InChIKey of [4-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]diazenyl]phenyl] 4-heptoxybenzoate?
The InChIKey is OUEWGRUJWKKBER-ULIFNZDWSA-N. The full InChI is InChI=1S/C31H38N2O6/c1-3-4-5-6-7-20-37-28-14-8-25(9-15-28)31(34)39-30-18-12-27(13-19-30)33-32-26-10-16-29(17-11-26)38-24-23-36-22-21-35-2/h8-19H,3-7,20-24H2,1-2H3/b33-32+.
What are the key properties of [4-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]diazenyl]phenyl] 4-heptoxybenzoate?
[4-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]diazenyl]phenyl] 4-heptoxybenzoate has a molecular weight of 534.65 g/mol, XLogP of 7.71, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]diazenyl]phenyl] 4-heptoxybenzoate is sourced from PubChem (CID 100997085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).