diethyl (E)-2-[2-[(4-pentylbenzoyl)amino]phenoxy]but-2-enedioate

C26H31NO6 — CID 139926448

IUPACdiethyl (E)-2-[2-[(4-pentylbenzoyl)amino]phenoxy]but-2-enedioate
SMILESCCCCCc1ccc(C(=O)Nc2ccccc2O/C(=C/C(=O)OCC)C(=O)OCC)cc1
InChIInChI=1S/C26H31NO6/c1-4-7-8-11-19-14-16-20(17-15-19)25(29)27-21-12-9-10-13-22(21)33-23(26(30)32-6-3)18-24(28)31-5-2/h9-10,12-18H,4-8,11H2,1-3H3,(H,27,29)/b23-18+
InChIKeyHXLGEVJQTNOFGU-PTGBLXJZSA-N
MW453.54 g/mol
LogP5.06
Rot. Bonds12

About diethyl (E)-2-[2-[(4-pentylbenzoyl)amino]phenoxy]but-2-enedioate

diethyl (E)-2-[2-[(4-pentylbenzoyl)amino]phenoxy]but-2-enedioate (PubChem CID 139926448) has the molecular formula C26H31NO6 and a molecular weight of 453.54 g/mol. Its IUPAC name is diethyl (E)-2-[2-[(4-pentylbenzoyl)amino]phenoxy]but-2-enedioate.

Molecular Properties

Compound Namediethyl (E)-2-[2-[(4-pentylbenzoyl)amino]phenoxy]but-2-enedioate
PubChem CID139926448
Molecular FormulaC26H31NO6
Molecular Weight453.54 g/mol
Exact Mass453.22
IUPAC Namediethyl (E)-2-[2-[(4-pentylbenzoyl)amino]phenoxy]but-2-enedioate
SMILESCCCCCc1ccc(C(=O)Nc2ccccc2O/C(=C/C(=O)OCC)C(=O)OCC)cc1
InChIInChI=1S/C26H31NO6/c1-4-7-8-11-19-14-16-20(17-15-19)25(29)27-21-12-9-10-13-22(21)33-23(26(30)32-6-3)18-24(28)31-5-2/h9-10,12-18H,4-8,11H2,1-3H3,(H,27,29)/b23-18+
InChIKeyHXLGEVJQTNOFGU-PTGBLXJZSA-N
XLogP5.06
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

diethyl (E)-2-[2-[(4-octylbenzoyl)amino]phenoxy]but-2-enedioate
CID 139926333
dipropyl (E)-2-[2-[(4-hexylbenzoyl)amino]phenoxy]but-2-enedioate
CID 139926368
dibutyl (E)-2-[2-[(4-heptylbenzoyl)amino]phenoxy]but-2-enedioate
CID 139926481
diethyl (Z)-2-[2-[(4-butoxybenzoyl)amino]phenoxy]but-2-enedioate
CID 139926325
diethyl (Z)-2-[2-[(4-hexoxybenzoyl)amino]phenoxy]but-2-enedioate
CID 139926511
ditert-butyl (E)-2-[2-[(4-pentylbenzoyl)amino]phenoxy]but-2-enedioate
CID 139926420
dihexyl (E)-2-[2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]but-2-enedioate
CID 139926498
dibutyl (Z)-2-(2-benzamidophenoxy)but-2-enedioate
CID 139926427
dibutyl (E)-2-(2-benzamidophenoxy)but-2-enedioate
CID 139926387
dihexyl (Z)-2-[2-[(4-nonoxybenzoyl)amino]phenoxy]but-2-enedioate
CID 139926383
dibutyl (Z)-2-[2-[(4-nonoxybenzoyl)amino]phenoxy]but-2-enedioate
CID 139926367
dipropyl (E)-2-(2-benzamidophenoxy)but-2-enedioate
CID 139926370

Frequently Asked Questions

What is the IUPAC name of diethyl (E)-2-[2-[(4-pentylbenzoyl)amino]phenoxy]but-2-enedioate?
The IUPAC name of diethyl (E)-2-[2-[(4-pentylbenzoyl)amino]phenoxy]but-2-enedioate (CID 139926448) is diethyl (E)-2-[2-[(4-pentylbenzoyl)amino]phenoxy]but-2-enedioate.
What is the SMILES notation for diethyl (E)-2-[2-[(4-pentylbenzoyl)amino]phenoxy]but-2-enedioate?
The canonical SMILES for diethyl (E)-2-[2-[(4-pentylbenzoyl)amino]phenoxy]but-2-enedioate is CCCCCc1ccc(C(=O)Nc2ccccc2O/C(=C/C(=O)OCC)C(=O)OCC)cc1.
What is the InChIKey of diethyl (E)-2-[2-[(4-pentylbenzoyl)amino]phenoxy]but-2-enedioate?
The InChIKey is HXLGEVJQTNOFGU-PTGBLXJZSA-N. The full InChI is InChI=1S/C26H31NO6/c1-4-7-8-11-19-14-16-20(17-15-19)25(29)27-21-12-9-10-13-22(21)33-23(26(30)32-6-3)18-24(28)31-5-2/h9-10,12-18H,4-8,11H2,1-3H3,(H,27,29)/b23-18+.
What are the key properties of diethyl (E)-2-[2-[(4-pentylbenzoyl)amino]phenoxy]but-2-enedioate?
diethyl (E)-2-[2-[(4-pentylbenzoyl)amino]phenoxy]but-2-enedioate has a molecular weight of 453.54 g/mol, XLogP of 5.06, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E)-2-[2-[(4-pentylbenzoyl)amino]phenoxy]but-2-enedioate is sourced from PubChem (CID 139926448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).