10-[4-[[4-[2-[4-(2-methoxyethoxy)phenyl]ethynyl]phenyl]diazenyl]phenoxy]decan-1-ol

C33H40N2O4 — CID 102104313

IUPAC10-[4-[[4-[2-[4-(2-methoxyethoxy)phenyl]ethynyl]phenyl]diazenyl]phenoxy]decan-1-ol
SMILESCOCCOc1ccc(C#Cc2ccc(/N=N/c3ccc(OCCCCCCCCCCO)cc3)cc2)cc1
InChIInChI=1S/C33H40N2O4/c1-37-26-27-39-32-20-14-29(15-21-32)11-10-28-12-16-30(17-13-28)34-35-31-18-22-33(23-19-31)38-25-9-7-5-3-2-4-6-8-24-36/h12-23,36H,2-9,24-27H2,1H3/b35-34+
InChIKeyLLALBYWOALIWFK-XAHDOWKMSA-N
MW528.69 g/mol
LogP8.02
Rot. Bonds17

About 10-[4-[[4-[2-[4-(2-methoxyethoxy)phenyl]ethynyl]phenyl]diazenyl]phenoxy]decan-1-ol

10-[4-[[4-[2-[4-(2-methoxyethoxy)phenyl]ethynyl]phenyl]diazenyl]phenoxy]decan-1-ol (PubChem CID 102104313) has the molecular formula C33H40N2O4 and a molecular weight of 528.69 g/mol. Its IUPAC name is 10-[4-[[4-[2-[4-(2-methoxyethoxy)phenyl]ethynyl]phenyl]diazenyl]phenoxy]decan-1-ol.

Molecular Properties

Compound Name10-[4-[[4-[2-[4-(2-methoxyethoxy)phenyl]ethynyl]phenyl]diazenyl]phenoxy]decan-1-ol
PubChem CID102104313
Molecular FormulaC33H40N2O4
Molecular Weight528.69 g/mol
Exact Mass528.30
IUPAC Name10-[4-[[4-[2-[4-(2-methoxyethoxy)phenyl]ethynyl]phenyl]diazenyl]phenoxy]decan-1-ol
SMILESCOCCOc1ccc(C#Cc2ccc(/N=N/c3ccc(OCCCCCCCCCCO)cc3)cc2)cc1
InChIInChI=1S/C33H40N2O4/c1-37-26-27-39-32-20-14-29(15-21-32)11-10-28-12-16-30(17-13-28)34-35-31-18-22-33(23-19-31)38-25-9-7-5-3-2-4-6-8-24-36/h12-23,36H,2-9,24-27H2,1H3/b35-34+
InChIKeyLLALBYWOALIWFK-XAHDOWKMSA-N
XLogP8.02
TPSA72.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.69
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

10-[4-[[4-(10-hydroxydecoxy)phenyl]diazenyl]phenoxy]decan-1-ol
CID 100941913
6-[4-[[4-(6-hydroxyhexoxy)phenyl]diazenyl]phenoxy]hexan-1-ol
CID 44604101
3-[4-[(4-methoxyphenyl)diazenyl]phenoxy]propan-1-ol
CID 86231691
3-[4-[2-(4-dodecoxyphenyl)ethynyl]phenoxy]propan-1-ol
CID 4556199
12-[4-[[2-methyl-4-(2-trimethylsilylethynyl)phenyl]diazenyl]phenoxy]dodecan-1-ol
CID 141194403
(4-butoxyphenyl)-[4-[8-[4-[(4-butoxyphenyl)diazenyl]phenoxy]octoxy]phenyl]diazene
CID 101490875
6-[4-[[4-(6-hydroxyhexoxy)phenyl]diazenyl]phenoxy]hexyl prop-2-enoate
CID 101498124
4-[4-(5-hydroxypentoxy)phenyl]-2-methylbut-3-yn-2-ol
CID 18751426
1-[2-(4-decoxyphenyl)ethynyl]-3,5-bis[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethynyl]benzene
CID 101486311
2-[N-ethyl-4-[[4-(2-methoxyethoxy)phenyl]diazenyl]anilino]ethanol
CID 21022593
bis(4-heptoxyphenyl)diazene
CID 13087198
6-[4-[2-[4-(6-hydroxyhexoxy)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate
CID 20730901

Frequently Asked Questions

What is the IUPAC name of 10-[4-[[4-[2-[4-(2-methoxyethoxy)phenyl]ethynyl]phenyl]diazenyl]phenoxy]decan-1-ol?
The IUPAC name of 10-[4-[[4-[2-[4-(2-methoxyethoxy)phenyl]ethynyl]phenyl]diazenyl]phenoxy]decan-1-ol (CID 102104313) is 10-[4-[[4-[2-[4-(2-methoxyethoxy)phenyl]ethynyl]phenyl]diazenyl]phenoxy]decan-1-ol.
What is the SMILES notation for 10-[4-[[4-[2-[4-(2-methoxyethoxy)phenyl]ethynyl]phenyl]diazenyl]phenoxy]decan-1-ol?
The canonical SMILES for 10-[4-[[4-[2-[4-(2-methoxyethoxy)phenyl]ethynyl]phenyl]diazenyl]phenoxy]decan-1-ol is COCCOc1ccc(C#Cc2ccc(/N=N/c3ccc(OCCCCCCCCCCO)cc3)cc2)cc1.
What is the InChIKey of 10-[4-[[4-[2-[4-(2-methoxyethoxy)phenyl]ethynyl]phenyl]diazenyl]phenoxy]decan-1-ol?
The InChIKey is LLALBYWOALIWFK-XAHDOWKMSA-N. The full InChI is InChI=1S/C33H40N2O4/c1-37-26-27-39-32-20-14-29(15-21-32)11-10-28-12-16-30(17-13-28)34-35-31-18-22-33(23-19-31)38-25-9-7-5-3-2-4-6-8-24-36/h12-23,36H,2-9,24-27H2,1H3/b35-34+.
What are the key properties of 10-[4-[[4-[2-[4-(2-methoxyethoxy)phenyl]ethynyl]phenyl]diazenyl]phenoxy]decan-1-ol?
10-[4-[[4-[2-[4-(2-methoxyethoxy)phenyl]ethynyl]phenyl]diazenyl]phenoxy]decan-1-ol has a molecular weight of 528.69 g/mol, XLogP of 8.02, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-[[4-[2-[4-(2-methoxyethoxy)phenyl]ethynyl]phenyl]diazenyl]phenoxy]decan-1-ol is sourced from PubChem (CID 102104313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).