4-[4-[[4-(4-dodecoxy-3-methoxyphenyl)phenyl]diazenyl]phenoxy]butyl 2-methylprop-2-enoate

C39H52N2O5 — CID 102454980

IUPAC4-[4-[[4-(4-dodecoxy-3-methoxyphenyl)phenyl]diazenyl]phenoxy]butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCOc1ccc(/N=N/c2ccc(-c3ccc(OCCCCCCCCCCCC)c(OC)c3)cc2)cc1
InChIInChI=1S/C39H52N2O5/c1-5-6-7-8-9-10-11-12-13-14-28-45-37-26-19-33(30-38(37)43-4)32-17-20-34(21-18-32)40-41-35-22-24-36(25-23-35)44-27-15-16-29-46-39(42)31(2)3/h17-26,30H,2,5-16,27-29H2,1,3-4H3/b41-40+
InChIKeyUQAXOQWLNXMXLO-CDJCAARLSA-N
MW628.85 g/mol
LogP11.36
Rot. Bonds23

About 4-[4-[[4-(4-dodecoxy-3-methoxyphenyl)phenyl]diazenyl]phenoxy]butyl 2-methylprop-2-enoate

4-[4-[[4-(4-dodecoxy-3-methoxyphenyl)phenyl]diazenyl]phenoxy]butyl 2-methylprop-2-enoate (PubChem CID 102454980) has the molecular formula C39H52N2O5 and a molecular weight of 628.85 g/mol. Its IUPAC name is 4-[4-[[4-(4-dodecoxy-3-methoxyphenyl)phenyl]diazenyl]phenoxy]butyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name4-[4-[[4-(4-dodecoxy-3-methoxyphenyl)phenyl]diazenyl]phenoxy]butyl 2-methylprop-2-enoate
PubChem CID102454980
Molecular FormulaC39H52N2O5
Molecular Weight628.85 g/mol
Exact Mass628.39
IUPAC Name4-[4-[[4-(4-dodecoxy-3-methoxyphenyl)phenyl]diazenyl]phenoxy]butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCOc1ccc(/N=N/c2ccc(-c3ccc(OCCCCCCCCCCCC)c(OC)c3)cc2)cc1
InChIInChI=1S/C39H52N2O5/c1-5-6-7-8-9-10-11-12-13-14-28-45-37-26-19-33(30-38(37)43-4)32-17-20-34(21-18-32)40-41-35-22-24-36(25-23-35)44-27-15-16-29-46-39(42)31(2)3/h17-26,30H,2,5-16,27-29H2,1,3-4H3/b41-40+
InChIKeyUQAXOQWLNXMXLO-CDJCAARLSA-N
XLogP11.36
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.85
LogP ≤ 511.36
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

6-[4-[[4-(3-cyano-4-dodecoxyphenyl)phenyl]diazenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 102449853
6-[4-[(4-pentoxyphenyl)diazenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 101248287
2-methoxy-1-octadecoxy-4-[4-(4-octadecoxyphenyl)phenyl]benzene
CID 150766167
pentyl 4-[[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]diazenyl]benzoate
CID 102100257
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-[(2-hydroxy-4-methoxyphenyl)diazenyl]phenoxy]butyl 2-methylprop-2-enoate
CID 155797964
[4-(4-decylphenoxy)carbonylphenyl] 3-methoxy-4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate
CID 90268547
1-O-heptyl 4-O-[6-[4-methoxy-2-[6-(2-methylprop-2-enoyloxy)hexoxycarbonyl]phenoxy]hexyl] butanedioate
CID 59147863
pentyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate
CID 58027852
3-[4-[[4-[4-[[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]diazenyl]phenyl]phenyl]methylideneamino]phenoxy]propyl 2-methylprop-2-enoate
CID 140930625

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(4-dodecoxy-3-methoxyphenyl)phenyl]diazenyl]phenoxy]butyl 2-methylprop-2-enoate?
The IUPAC name of 4-[4-[[4-(4-dodecoxy-3-methoxyphenyl)phenyl]diazenyl]phenoxy]butyl 2-methylprop-2-enoate (CID 102454980) is 4-[4-[[4-(4-dodecoxy-3-methoxyphenyl)phenyl]diazenyl]phenoxy]butyl 2-methylprop-2-enoate.
What is the SMILES notation for 4-[4-[[4-(4-dodecoxy-3-methoxyphenyl)phenyl]diazenyl]phenoxy]butyl 2-methylprop-2-enoate?
The canonical SMILES for 4-[4-[[4-(4-dodecoxy-3-methoxyphenyl)phenyl]diazenyl]phenoxy]butyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCOc1ccc(/N=N/c2ccc(-c3ccc(OCCCCCCCCCCCC)c(OC)c3)cc2)cc1.
What is the InChIKey of 4-[4-[[4-(4-dodecoxy-3-methoxyphenyl)phenyl]diazenyl]phenoxy]butyl 2-methylprop-2-enoate?
The InChIKey is UQAXOQWLNXMXLO-CDJCAARLSA-N. The full InChI is InChI=1S/C39H52N2O5/c1-5-6-7-8-9-10-11-12-13-14-28-45-37-26-19-33(30-38(37)43-4)32-17-20-34(21-18-32)40-41-35-22-24-36(25-23-35)44-27-15-16-29-46-39(42)31(2)3/h17-26,30H,2,5-16,27-29H2,1,3-4H3/b41-40+.
What are the key properties of 4-[4-[[4-(4-dodecoxy-3-methoxyphenyl)phenyl]diazenyl]phenoxy]butyl 2-methylprop-2-enoate?
4-[4-[[4-(4-dodecoxy-3-methoxyphenyl)phenyl]diazenyl]phenoxy]butyl 2-methylprop-2-enoate has a molecular weight of 628.85 g/mol, XLogP of 11.36, 23 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(4-dodecoxy-3-methoxyphenyl)phenyl]diazenyl]phenoxy]butyl 2-methylprop-2-enoate is sourced from PubChem (CID 102454980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).