5-[4-[(4-ethoxyphenyl)diazenyl]phenoxy]pentyl 2-methylprop-2-enoate

C23H28N2O4 — CID 101466134

IUPAC5-[4-[(4-ethoxyphenyl)diazenyl]phenoxy]pentyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCOc1ccc(/N=N/c2ccc(OCC)cc2)cc1
InChIInChI=1S/C23H28N2O4/c1-4-27-21-12-8-19(9-13-21)24-25-20-10-14-22(15-11-20)28-16-6-5-7-17-29-23(26)18(2)3/h8-15H,2,4-7,16-17H2,1,3H3/b25-24+
InChIKeyGRUMXJKXLBCLTF-OCOZRVBESA-N
MW396.49 g/mol
LogP6.17
Rot. Bonds12

About 5-[4-[(4-ethoxyphenyl)diazenyl]phenoxy]pentyl 2-methylprop-2-enoate

5-[4-[(4-ethoxyphenyl)diazenyl]phenoxy]pentyl 2-methylprop-2-enoate (PubChem CID 101466134) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is 5-[4-[(4-ethoxyphenyl)diazenyl]phenoxy]pentyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name5-[4-[(4-ethoxyphenyl)diazenyl]phenoxy]pentyl 2-methylprop-2-enoate
PubChem CID101466134
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name5-[4-[(4-ethoxyphenyl)diazenyl]phenoxy]pentyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCOc1ccc(/N=N/c2ccc(OCC)cc2)cc1
InChIInChI=1S/C23H28N2O4/c1-4-27-21-12-8-19(9-13-21)24-25-20-10-14-22(15-11-20)28-16-6-5-7-17-29-23(26)18(2)3/h8-15H,2,4-7,16-17H2,1,3H3/b25-24+
InChIKeyGRUMXJKXLBCLTF-OCOZRVBESA-N
XLogP6.17
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 56.17
H-Bond Donors ≤ 50
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-[4-[(4-ethoxyphenyl)diazenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 101054704
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
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-[[4-(4-dodecoxy-3-methoxyphenyl)phenyl]diazenyl]phenoxy]butyl 2-methylprop-2-enoate
CID 102454980
(2,5-dioxopyrrolidin-1-yl) 4-[[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl]diazenyl]benzoate
CID 102039572
10-[4-[[2-[(4-ethoxyphenoxy)methyl]-2-methyl-1,3-dihydroperimidin-6-yl]diazenyl]phenoxy]decyl 2-methylprop-2-enoate
CID 59645603
4-[4-[2-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]ethynyl]phenoxy]butyl 2-methylprop-2-enoate
CID 58987347
3-[4-[[4-[4-[[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]diazenyl]phenyl]phenyl]methylideneamino]phenoxy]propyl 2-methylprop-2-enoate
CID 140930625
ethane;4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoic acid
CID 145290925
6-[4-[[4-(3-cyano-4-dodecoxyphenyl)phenyl]diazenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 102449853

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4-ethoxyphenyl)diazenyl]phenoxy]pentyl 2-methylprop-2-enoate?
The IUPAC name of 5-[4-[(4-ethoxyphenyl)diazenyl]phenoxy]pentyl 2-methylprop-2-enoate (CID 101466134) is 5-[4-[(4-ethoxyphenyl)diazenyl]phenoxy]pentyl 2-methylprop-2-enoate.
What is the SMILES notation for 5-[4-[(4-ethoxyphenyl)diazenyl]phenoxy]pentyl 2-methylprop-2-enoate?
The canonical SMILES for 5-[4-[(4-ethoxyphenyl)diazenyl]phenoxy]pentyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCOc1ccc(/N=N/c2ccc(OCC)cc2)cc1.
What is the InChIKey of 5-[4-[(4-ethoxyphenyl)diazenyl]phenoxy]pentyl 2-methylprop-2-enoate?
The InChIKey is GRUMXJKXLBCLTF-OCOZRVBESA-N. The full InChI is InChI=1S/C23H28N2O4/c1-4-27-21-12-8-19(9-13-21)24-25-20-10-14-22(15-11-20)28-16-6-5-7-17-29-23(26)18(2)3/h8-15H,2,4-7,16-17H2,1,3H3/b25-24+.
What are the key properties of 5-[4-[(4-ethoxyphenyl)diazenyl]phenoxy]pentyl 2-methylprop-2-enoate?
5-[4-[(4-ethoxyphenyl)diazenyl]phenoxy]pentyl 2-methylprop-2-enoate has a molecular weight of 396.49 g/mol, XLogP of 6.17, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4-ethoxyphenyl)diazenyl]phenoxy]pentyl 2-methylprop-2-enoate is sourced from PubChem (CID 101466134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).