6-[4-[[4-(3-cyano-4-dodecoxyphenyl)phenyl]diazenyl]phenoxy]hexyl 2-methylprop-2-enoate

C41H53N3O4 — CID 102449853

IUPAC6-[4-[[4-(3-cyano-4-dodecoxyphenyl)phenyl]diazenyl]phenoxy]hexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCOc1ccc(/N=N/c2ccc(-c3ccc(OCCCCCCCCCCCC)c(C#N)c3)cc2)cc1
InChIInChI=1S/C41H53N3O4/c1-4-5-6-7-8-9-10-11-12-16-29-47-40-27-20-35(31-36(40)32-42)34-18-21-37(22-19-34)43-44-38-23-25-39(26-24-38)46-28-15-13-14-17-30-48-41(45)33(2)3/h18-27,31H,2,4-17,28-30H2,1,3H3/b44-43+
InChIKeyNKUKHKGDLNTVGD-VGFSZAGXSA-N
MW651.89 g/mol
LogP12.00
Rot. Bonds24

About 6-[4-[[4-(3-cyano-4-dodecoxyphenyl)phenyl]diazenyl]phenoxy]hexyl 2-methylprop-2-enoate

6-[4-[[4-(3-cyano-4-dodecoxyphenyl)phenyl]diazenyl]phenoxy]hexyl 2-methylprop-2-enoate (PubChem CID 102449853) has the molecular formula C41H53N3O4 and a molecular weight of 651.89 g/mol. Its IUPAC name is 6-[4-[[4-(3-cyano-4-dodecoxyphenyl)phenyl]diazenyl]phenoxy]hexyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name6-[4-[[4-(3-cyano-4-dodecoxyphenyl)phenyl]diazenyl]phenoxy]hexyl 2-methylprop-2-enoate
PubChem CID102449853
Molecular FormulaC41H53N3O4
Molecular Weight651.89 g/mol
Exact Mass651.40
IUPAC Name6-[4-[[4-(3-cyano-4-dodecoxyphenyl)phenyl]diazenyl]phenoxy]hexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCOc1ccc(/N=N/c2ccc(-c3ccc(OCCCCCCCCCCCC)c(C#N)c3)cc2)cc1
InChIInChI=1S/C41H53N3O4/c1-4-5-6-7-8-9-10-11-12-16-29-47-40-27-20-35(31-36(40)32-42)34-18-21-37(22-19-34)43-44-38-23-25-39(26-24-38)46-28-15-13-14-17-30-48-41(45)33(2)3/h18-27,31H,2,4-17,28-30H2,1,3H3/b44-43+
InChIKeyNKUKHKGDLNTVGD-VGFSZAGXSA-N
XLogP12.00
TPSA93.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.89
LogP ≤ 512.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

4-[4-[[4-(4-dodecoxy-3-methoxyphenyl)phenyl]diazenyl]phenoxy]butyl 2-methylprop-2-enoate
CID 102454980
6-[4-[(4-pentoxyphenyl)diazenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 101248287
pentyl 4-[[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]diazenyl]benzoate
CID 102100257
2-[2-cyano-4-[(4-cyanophenyl)diazenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 22218978
6-[4-[(4-ethoxyphenyl)diazenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 101054704
5-[4-[(4-ethoxyphenyl)diazenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 101466134
5-[4-[4-[5-(2-methylprop-2-enoyloxy)pentoxy]phenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 118286214
[4-(4-hexoxyphenyl)-2-nitrophenyl] 4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate
CID 19809881
[2-nitro-4-(4-pentoxyphenyl)phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 19809937
[4-(4-hexoxyphenyl)-2-nitrophenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 19809902
pentyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate
CID 58027852
6-[9,9-dibutyl-7-(4-cyanophenyl)fluoren-2-yl]oxyhexyl 2-methylprop-2-enoate
CID 101442988

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[4-(3-cyano-4-dodecoxyphenyl)phenyl]diazenyl]phenoxy]hexyl 2-methylprop-2-enoate?
The IUPAC name of 6-[4-[[4-(3-cyano-4-dodecoxyphenyl)phenyl]diazenyl]phenoxy]hexyl 2-methylprop-2-enoate (CID 102449853) is 6-[4-[[4-(3-cyano-4-dodecoxyphenyl)phenyl]diazenyl]phenoxy]hexyl 2-methylprop-2-enoate.
What is the SMILES notation for 6-[4-[[4-(3-cyano-4-dodecoxyphenyl)phenyl]diazenyl]phenoxy]hexyl 2-methylprop-2-enoate?
The canonical SMILES for 6-[4-[[4-(3-cyano-4-dodecoxyphenyl)phenyl]diazenyl]phenoxy]hexyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCOc1ccc(/N=N/c2ccc(-c3ccc(OCCCCCCCCCCCC)c(C#N)c3)cc2)cc1.
What is the InChIKey of 6-[4-[[4-(3-cyano-4-dodecoxyphenyl)phenyl]diazenyl]phenoxy]hexyl 2-methylprop-2-enoate?
The InChIKey is NKUKHKGDLNTVGD-VGFSZAGXSA-N. The full InChI is InChI=1S/C41H53N3O4/c1-4-5-6-7-8-9-10-11-12-16-29-47-40-27-20-35(31-36(40)32-42)34-18-21-37(22-19-34)43-44-38-23-25-39(26-24-38)46-28-15-13-14-17-30-48-41(45)33(2)3/h18-27,31H,2,4-17,28-30H2,1,3H3/b44-43+.
What are the key properties of 6-[4-[[4-(3-cyano-4-dodecoxyphenyl)phenyl]diazenyl]phenoxy]hexyl 2-methylprop-2-enoate?
6-[4-[[4-(3-cyano-4-dodecoxyphenyl)phenyl]diazenyl]phenoxy]hexyl 2-methylprop-2-enoate has a molecular weight of 651.89 g/mol, XLogP of 12.00, 24 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[4-(3-cyano-4-dodecoxyphenyl)phenyl]diazenyl]phenoxy]hexyl 2-methylprop-2-enoate is sourced from PubChem (CID 102449853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).