(2,5-dioxopyrrolidin-1-yl) 4-[[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl]diazenyl]benzoate

C31H37N3O7 — CID 102039572

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl]diazenyl]benzoate
SMILESC=C(C)C(=O)OCCCCCCCCCCOc1ccc(/N=N/c2ccc(C(=O)ON3C(=O)CCC3=O)cc2)cc1
InChIInChI=1S/C31H37N3O7/c1-23(2)30(37)40-22-10-8-6-4-3-5-7-9-21-39-27-17-15-26(16-18-27)33-32-25-13-11-24(12-14-25)31(38)41-34-28(35)19-20-29(34)36/h11-18H,1,3-10,19-22H2,2H3/b33-32+
InChIKeySZORTDCHHWHDLZ-ULIFNZDWSA-N
MW563.65 g/mol
LogP6.94
Rot. Bonds17

About (2,5-dioxopyrrolidin-1-yl) 4-[[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl]diazenyl]benzoate

(2,5-dioxopyrrolidin-1-yl) 4-[[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl]diazenyl]benzoate (PubChem CID 102039572) has the molecular formula C31H37N3O7 and a molecular weight of 563.65 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl]diazenyl]benzoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl]diazenyl]benzoate
PubChem CID102039572
Molecular FormulaC31H37N3O7
Molecular Weight563.65 g/mol
Exact Mass563.26
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl]diazenyl]benzoate
SMILESC=C(C)C(=O)OCCCCCCCCCCOc1ccc(/N=N/c2ccc(C(=O)ON3C(=O)CCC3=O)cc2)cc1
InChIInChI=1S/C31H37N3O7/c1-23(2)30(37)40-22-10-8-6-4-3-5-7-9-21-39-27-17-15-26(16-18-27)33-32-25-13-11-24(12-14-25)31(38)41-34-28(35)19-20-29(34)36/h11-18H,1,3-10,19-22H2,2H3/b33-32+
InChIKeySZORTDCHHWHDLZ-ULIFNZDWSA-N
XLogP6.94
TPSA123.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.65
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

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
6-[4-[(4-pentoxyphenyl)diazenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 101248287
5-[4-[(4-ethoxyphenyl)diazenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 101466134
6-[4-[(E)-3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 102591600
(2,5-dioxopyrrolidin-1-yl) 4-(4-heptoxyphenyl)benzoate
CID 19969049
[(3R,6R)-6-[4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[5-(2-methylprop-2-enoyloxy)pentoxy]benzoate
CID 135244375
methyl 4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate
CID 58785408
[4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenoxy]phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 142733207
(4-butoxyphenyl) 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate
CID 122403245
ethane;4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoic acid
CID 145290925
[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 4-hexoxybenzoate
CID 102272400

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl]diazenyl]benzoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl]diazenyl]benzoate (CID 102039572) is (2,5-dioxopyrrolidin-1-yl) 4-[[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl]diazenyl]benzoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl]diazenyl]benzoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl]diazenyl]benzoate is C=C(C)C(=O)OCCCCCCCCCCOc1ccc(/N=N/c2ccc(C(=O)ON3C(=O)CCC3=O)cc2)cc1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl]diazenyl]benzoate?
The InChIKey is SZORTDCHHWHDLZ-ULIFNZDWSA-N. The full InChI is InChI=1S/C31H37N3O7/c1-23(2)30(37)40-22-10-8-6-4-3-5-7-9-21-39-27-17-15-26(16-18-27)33-32-25-13-11-24(12-14-25)31(38)41-34-28(35)19-20-29(34)36/h11-18H,1,3-10,19-22H2,2H3/b33-32+.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl]diazenyl]benzoate?
(2,5-dioxopyrrolidin-1-yl) 4-[[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl]diazenyl]benzoate has a molecular weight of 563.65 g/mol, XLogP of 6.94, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl]diazenyl]benzoate is sourced from PubChem (CID 102039572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).