[5-[(E)-2-[4-[(4-hexoxyphenyl)diazenyl]phenyl]ethenyl]-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-[(E)-2-[4-[(4-methylphenyl)diazenyl]phenyl]ethenyl]phenyl]methanol

C49H56N4O6 — CID 88577881

IUPAC[5-[(E)-2-[4-[(4-hexoxyphenyl)diazenyl]phenyl]ethenyl]-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-[(E)-2-[4-[(4-methylphenyl)diazenyl]phenyl]ethenyl]phenyl]methanol
SMILESCCCCCCOc1ccc(/N=N/c2ccc(/C=C/c3cc(CO)c(/C=C/c4ccc(/N=N/c5ccc(C)cc5)cc4)cc3OCCOCCOCCOC)cc2)cc1
InChIInChI=1S/C49H56N4O6/c1-4-5-6-7-28-58-48-26-24-47(25-27-48)53-52-46-22-14-40(15-23-46)11-17-42-35-43(37-54)41(36-49(42)59-34-33-57-32-31-56-30-29-55-3)16-10-39-12-20-45(21-13-39)51-50-44-18-8-38(2)9-19-44/h8-27,35-36,54H,4-7,28-34,37H2,1-3H3/b16-10+,17-11+,51-50+,53-52+
InChIKeyJYRZRUDWMXOTCT-ZCXQQPJWSA-N
MW797.01 g/mol
LogP12.68
Rot. Bonds25

About [5-[(E)-2-[4-[(4-hexoxyphenyl)diazenyl]phenyl]ethenyl]-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-[(E)-2-[4-[(4-methylphenyl)diazenyl]phenyl]ethenyl]phenyl]methanol

[5-[(E)-2-[4-[(4-hexoxyphenyl)diazenyl]phenyl]ethenyl]-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-[(E)-2-[4-[(4-methylphenyl)diazenyl]phenyl]ethenyl]phenyl]methanol (PubChem CID 88577881) has the molecular formula C49H56N4O6 and a molecular weight of 797.01 g/mol. Its IUPAC name is [5-[(E)-2-[4-[(4-hexoxyphenyl)diazenyl]phenyl]ethenyl]-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-[(E)-2-[4-[(4-methylphenyl)diazenyl]phenyl]ethenyl]phenyl]methanol.

Molecular Properties

Compound Name[5-[(E)-2-[4-[(4-hexoxyphenyl)diazenyl]phenyl]ethenyl]-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-[(E)-2-[4-[(4-methylphenyl)diazenyl]phenyl]ethenyl]phenyl]methanol
PubChem CID88577881
Molecular FormulaC49H56N4O6
Molecular Weight797.01 g/mol
Exact Mass796.42
IUPAC Name[5-[(E)-2-[4-[(4-hexoxyphenyl)diazenyl]phenyl]ethenyl]-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-[(E)-2-[4-[(4-methylphenyl)diazenyl]phenyl]ethenyl]phenyl]methanol
SMILESCCCCCCOc1ccc(/N=N/c2ccc(/C=C/c3cc(CO)c(/C=C/c4ccc(/N=N/c5ccc(C)cc5)cc4)cc3OCCOCCOCCOC)cc2)cc1
InChIInChI=1S/C49H56N4O6/c1-4-5-6-7-28-58-48-26-24-47(25-27-48)53-52-46-22-14-40(15-23-46)11-17-42-35-43(37-54)41(36-49(42)59-34-33-57-32-31-56-30-29-55-3)16-10-39-12-20-45(21-13-39)51-50-44-18-8-38(2)9-19-44/h8-27,35-36,54H,4-7,28-34,37H2,1-3H3/b16-10+,17-11+,51-50+,53-52+
InChIKeyJYRZRUDWMXOTCT-ZCXQQPJWSA-N
XLogP12.68
TPSA115.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.01
LogP ≤ 512.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Related Compounds

(4-hexadecoxyphenyl)-(4-methylphenyl)diazene
CID 102454987
1-hexoxy-4-[(E)-2-(4-methylphenyl)ethenyl]benzene
CID 163706306
N-[4-[(E)-2-[2,5-dihexoxy-4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 101129124
[4-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]diazenyl]phenyl] 4-heptoxybenzoate
CID 100997085
1-[(E)-2-[4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]ethenyl]-4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]phenyl]ethenyl]-2,5-dioctoxybenzene
CID 101056714
[4-[(E)-2-[4-[(E)-2-[4-[[3,5-bis[[3,5-bis[(3,5-dipropoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxymethyl]phenyl]ethenyl]-2,5-didodecoxyphenyl]ethenyl]phenyl]methanol
CID 102395884
bis(4-heptoxyphenyl)diazene
CID 13087198
4-[(E)-2-[4-[(E)-2-(4-formylphenyl)ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]benzaldehyde
CID 102237302
1-hexoxy-4-[(E)-2-[4-[(E)-2-[4-[4-[(E)-2-[4-[(E)-2-(4-hexoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 101334756
[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]methanol
CID 10963487
[4-[(4-methylphenyl)diazenyl]phenyl] 4-tetradecoxybenzoate
CID 15421400
4-[(E)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-hexadecoxy-5-methoxyphenyl]ethenyl]-N,N-dimethylaniline
CID 102389552

Frequently Asked Questions

What is the IUPAC name of [5-[(E)-2-[4-[(4-hexoxyphenyl)diazenyl]phenyl]ethenyl]-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-[(E)-2-[4-[(4-methylphenyl)diazenyl]phenyl]ethenyl]phenyl]methanol?
The IUPAC name of [5-[(E)-2-[4-[(4-hexoxyphenyl)diazenyl]phenyl]ethenyl]-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-[(E)-2-[4-[(4-methylphenyl)diazenyl]phenyl]ethenyl]phenyl]methanol (CID 88577881) is [5-[(E)-2-[4-[(4-hexoxyphenyl)diazenyl]phenyl]ethenyl]-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-[(E)-2-[4-[(4-methylphenyl)diazenyl]phenyl]ethenyl]phenyl]methanol.
What is the SMILES notation for [5-[(E)-2-[4-[(4-hexoxyphenyl)diazenyl]phenyl]ethenyl]-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-[(E)-2-[4-[(4-methylphenyl)diazenyl]phenyl]ethenyl]phenyl]methanol?
The canonical SMILES for [5-[(E)-2-[4-[(4-hexoxyphenyl)diazenyl]phenyl]ethenyl]-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-[(E)-2-[4-[(4-methylphenyl)diazenyl]phenyl]ethenyl]phenyl]methanol is CCCCCCOc1ccc(/N=N/c2ccc(/C=C/c3cc(CO)c(/C=C/c4ccc(/N=N/c5ccc(C)cc5)cc4)cc3OCCOCCOCCOC)cc2)cc1.
What is the InChIKey of [5-[(E)-2-[4-[(4-hexoxyphenyl)diazenyl]phenyl]ethenyl]-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-[(E)-2-[4-[(4-methylphenyl)diazenyl]phenyl]ethenyl]phenyl]methanol?
The InChIKey is JYRZRUDWMXOTCT-ZCXQQPJWSA-N. The full InChI is InChI=1S/C49H56N4O6/c1-4-5-6-7-28-58-48-26-24-47(25-27-48)53-52-46-22-14-40(15-23-46)11-17-42-35-43(37-54)41(36-49(42)59-34-33-57-32-31-56-30-29-55-3)16-10-39-12-20-45(21-13-39)51-50-44-18-8-38(2)9-19-44/h8-27,35-36,54H,4-7,28-34,37H2,1-3H3/b16-10+,17-11+,51-50+,53-52+.
What are the key properties of [5-[(E)-2-[4-[(4-hexoxyphenyl)diazenyl]phenyl]ethenyl]-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-[(E)-2-[4-[(4-methylphenyl)diazenyl]phenyl]ethenyl]phenyl]methanol?
[5-[(E)-2-[4-[(4-hexoxyphenyl)diazenyl]phenyl]ethenyl]-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-[(E)-2-[4-[(4-methylphenyl)diazenyl]phenyl]ethenyl]phenyl]methanol has a molecular weight of 797.01 g/mol, XLogP of 12.68, 25 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(E)-2-[4-[(4-hexoxyphenyl)diazenyl]phenyl]ethenyl]-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-[(E)-2-[4-[(4-methylphenyl)diazenyl]phenyl]ethenyl]phenyl]methanol is sourced from PubChem (CID 88577881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).