4-[4-[[3-(hydroxymethyl)-4-[[3-(hydroxymethyl)-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenoxy]butyl prop-2-enoate

C40H42N6O8 — CID 156628743

IUPAC4-[4-[[3-(hydroxymethyl)-4-[[3-(hydroxymethyl)-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenoxy]butyl prop-2-enoate
SMILESC=CC(=O)OCCCCOc1ccc(/N=N/c2ccc(/N=N/c3ccc(/N=N/c4ccc(OCCCCOC(=O)C=C)cc4)c(CO)c3)c(CO)c2)cc1
InChIInChI=1S/C40H42N6O8/c1-3-39(49)53-23-7-5-21-51-35-15-9-31(10-16-35)41-43-33-13-19-38(29(25-33)27-47)46-44-34-14-20-37(30(26-34)28-48)45-42-32-11-17-36(18-12-32)52-22-6-8-24-54-40(50)4-2/h3-4,9-20,25-26,47-48H,1-2,5-8,21-24,27-28H2/b43-41+,45-42+,46-44+
InChIKeyCRZUQXNFGZVIIG-WTPYYKASSA-N
MW734.81 g/mol
LogP9.69
Rot. Bonds22

About 4-[4-[[3-(hydroxymethyl)-4-[[3-(hydroxymethyl)-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenoxy]butyl prop-2-enoate

4-[4-[[3-(hydroxymethyl)-4-[[3-(hydroxymethyl)-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenoxy]butyl prop-2-enoate (PubChem CID 156628743) has the molecular formula C40H42N6O8 and a molecular weight of 734.81 g/mol. Its IUPAC name is 4-[4-[[3-(hydroxymethyl)-4-[[3-(hydroxymethyl)-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenoxy]butyl prop-2-enoate.

Molecular Properties

Compound Name4-[4-[[3-(hydroxymethyl)-4-[[3-(hydroxymethyl)-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenoxy]butyl prop-2-enoate
PubChem CID156628743
Molecular FormulaC40H42N6O8
Molecular Weight734.81 g/mol
Exact Mass734.31
IUPAC Name4-[4-[[3-(hydroxymethyl)-4-[[3-(hydroxymethyl)-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenoxy]butyl prop-2-enoate
SMILESC=CC(=O)OCCCCOc1ccc(/N=N/c2ccc(/N=N/c3ccc(/N=N/c4ccc(OCCCCOC(=O)C=C)cc4)c(CO)c3)c(CO)c2)cc1
InChIInChI=1S/C40H42N6O8/c1-3-39(49)53-23-7-5-21-51-35-15-9-31(10-16-35)41-43-33-13-19-38(29(25-33)27-47)46-44-34-14-20-37(30(26-34)28-48)45-42-32-11-17-36(18-12-32)52-22-6-8-24-54-40(50)4-2/h3-4,9-20,25-26,47-48H,1-2,5-8,21-24,27-28H2/b43-41+,45-42+,46-44+
InChIKeyCRZUQXNFGZVIIG-WTPYYKASSA-N
XLogP9.69
TPSA185.68 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500734.81
LogP ≤ 59.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[4-[[3-(hydroxymethyl)-4-[[3-(hydroxymethyl)-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenoxy]butyl prop-2-enoate with MolForge

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Related Compounds

6-[4-[[4-(6-hydroxyhexoxy)phenyl]diazenyl]phenoxy]hexyl prop-2-enoate
CID 101498124
12-[4-[[4-[[4-[[2-hydroxy-4-(12-prop-2-enoyloxydodecoxy)phenyl]diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]phenoxy]dodecyl prop-2-enoate
CID 156628727
3-[4-[[4-[[4-(2-prop-2-enoyloxyethyl)phenyl]diazenyl]phenyl]diazenyl]phenoxy]propyl prop-2-enoate
CID 122548317
methyl 4-[[4-(8-prop-2-enoyloxyoctoxy)phenyl]diazenyl]benzoate
CID 20615391
6-[4-[[4-[2-[4-(10-oxododec-11-enoxy)phenyl]ethenyl]phenyl]diazenyl]phenoxy]hexyl prop-2-enoate
CID 140930643
4-(4-hydroxyphenoxy)butyl prop-2-enoate
CID 20566713
6-[4-[2-[4-(6-hydroxyhexoxy)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate
CID 20730901
3-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258
4-[4-[[4-[[4-[[3-chloro-4-[2-[dimethyl(prop-2-enoyloxymethyl)silyl]oxyethoxy]phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenoxy]butyl prop-2-enoate
CID 170542707
12-(2-phenyldiazenylphenoxy)dodecyl prop-2-enoate
CID 141194405
4-(4-prop-1-ynylphenoxy)butyl prop-2-enoate
CID 59700398
6-[4-[[4-[[2-methyl-4-[[4-(6-propanoyloxyhexoxy)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenoxy]hexyl propanoate
CID 168837449

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-(hydroxymethyl)-4-[[3-(hydroxymethyl)-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenoxy]butyl prop-2-enoate?
The IUPAC name of 4-[4-[[3-(hydroxymethyl)-4-[[3-(hydroxymethyl)-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenoxy]butyl prop-2-enoate (CID 156628743) is 4-[4-[[3-(hydroxymethyl)-4-[[3-(hydroxymethyl)-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenoxy]butyl prop-2-enoate.
What is the SMILES notation for 4-[4-[[3-(hydroxymethyl)-4-[[3-(hydroxymethyl)-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenoxy]butyl prop-2-enoate?
The canonical SMILES for 4-[4-[[3-(hydroxymethyl)-4-[[3-(hydroxymethyl)-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenoxy]butyl prop-2-enoate is C=CC(=O)OCCCCOc1ccc(/N=N/c2ccc(/N=N/c3ccc(/N=N/c4ccc(OCCCCOC(=O)C=C)cc4)c(CO)c3)c(CO)c2)cc1.
What is the InChIKey of 4-[4-[[3-(hydroxymethyl)-4-[[3-(hydroxymethyl)-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenoxy]butyl prop-2-enoate?
The InChIKey is CRZUQXNFGZVIIG-WTPYYKASSA-N. The full InChI is InChI=1S/C40H42N6O8/c1-3-39(49)53-23-7-5-21-51-35-15-9-31(10-16-35)41-43-33-13-19-38(29(25-33)27-47)46-44-34-14-20-37(30(26-34)28-48)45-42-32-11-17-36(18-12-32)52-22-6-8-24-54-40(50)4-2/h3-4,9-20,25-26,47-48H,1-2,5-8,21-24,27-28H2/b43-41+,45-42+,46-44+.
What are the key properties of 4-[4-[[3-(hydroxymethyl)-4-[[3-(hydroxymethyl)-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenoxy]butyl prop-2-enoate?
4-[4-[[3-(hydroxymethyl)-4-[[3-(hydroxymethyl)-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenoxy]butyl prop-2-enoate has a molecular weight of 734.81 g/mol, XLogP of 9.69, 22 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-(hydroxymethyl)-4-[[3-(hydroxymethyl)-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenoxy]butyl prop-2-enoate is sourced from PubChem (CID 156628743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).