diethyl (Z)-2-[2-[(4-butoxybenzoyl)amino]phenoxy]but-2-enedioate

C25H29NO7 — CID 139926325

IUPACdiethyl (Z)-2-[2-[(4-butoxybenzoyl)amino]phenoxy]but-2-enedioate
SMILESCCCCOc1ccc(C(=O)Nc2ccccc2O/C(=C\C(=O)OCC)C(=O)OCC)cc1
InChIInChI=1S/C25H29NO7/c1-4-7-16-32-19-14-12-18(13-15-19)24(28)26-20-10-8-9-11-21(20)33-22(25(29)31-6-3)17-23(27)30-5-2/h8-15,17H,4-7,16H2,1-3H3,(H,26,28)/b22-17-
InChIKeyJACZGDFCQJQLQL-XLNRJJMWSA-N
MW455.51 g/mol
LogP4.51
Rot. Bonds12

About diethyl (Z)-2-[2-[(4-butoxybenzoyl)amino]phenoxy]but-2-enedioate

diethyl (Z)-2-[2-[(4-butoxybenzoyl)amino]phenoxy]but-2-enedioate (PubChem CID 139926325) has the molecular formula C25H29NO7 and a molecular weight of 455.51 g/mol. Its IUPAC name is diethyl (Z)-2-[2-[(4-butoxybenzoyl)amino]phenoxy]but-2-enedioate.

Molecular Properties

Compound Namediethyl (Z)-2-[2-[(4-butoxybenzoyl)amino]phenoxy]but-2-enedioate
PubChem CID139926325
Molecular FormulaC25H29NO7
Molecular Weight455.51 g/mol
Exact Mass455.19
IUPAC Namediethyl (Z)-2-[2-[(4-butoxybenzoyl)amino]phenoxy]but-2-enedioate
SMILESCCCCOc1ccc(C(=O)Nc2ccccc2O/C(=C\C(=O)OCC)C(=O)OCC)cc1
InChIInChI=1S/C25H29NO7/c1-4-7-16-32-19-14-12-18(13-15-19)24(28)26-20-10-8-9-11-21(20)33-22(25(29)31-6-3)17-23(27)30-5-2/h8-15,17H,4-7,16H2,1-3H3,(H,26,28)/b22-17-
InChIKeyJACZGDFCQJQLQL-XLNRJJMWSA-N
XLogP4.51
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 (Z)-2-[2-[(4-hexoxybenzoyl)amino]phenoxy]but-2-enedioate
CID 139926511
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
diethyl (E)-2-[2-[(4-pentylbenzoyl)amino]phenoxy]but-2-enedioate
CID 139926448
diethyl (E)-2-[2-[(4-octylbenzoyl)amino]phenoxy]but-2-enedioate
CID 139926333
dibutyl (Z)-2-(2-benzamidophenoxy)but-2-enedioate
CID 139926427
dibutyl (E)-2-(2-benzamidophenoxy)but-2-enedioate
CID 139926387
dimethyl (Z)-2-[2-[(4-hexoxybenzoyl)amino]phenoxy]but-2-enedioate
CID 139926486
dihexyl (E)-2-[2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]but-2-enedioate
CID 139926498
dibutyl (E)-2-[2-[(4-heptylbenzoyl)amino]phenoxy]but-2-enedioate
CID 139926481
dipropyl (E)-2-(2-benzamidophenoxy)but-2-enedioate
CID 139926370
dipropyl (E)-2-[2-[(4-hexylbenzoyl)amino]phenoxy]but-2-enedioate
CID 139926368

Frequently Asked Questions

What is the IUPAC name of diethyl (Z)-2-[2-[(4-butoxybenzoyl)amino]phenoxy]but-2-enedioate?
The IUPAC name of diethyl (Z)-2-[2-[(4-butoxybenzoyl)amino]phenoxy]but-2-enedioate (CID 139926325) is diethyl (Z)-2-[2-[(4-butoxybenzoyl)amino]phenoxy]but-2-enedioate.
What is the SMILES notation for diethyl (Z)-2-[2-[(4-butoxybenzoyl)amino]phenoxy]but-2-enedioate?
The canonical SMILES for diethyl (Z)-2-[2-[(4-butoxybenzoyl)amino]phenoxy]but-2-enedioate is CCCCOc1ccc(C(=O)Nc2ccccc2O/C(=C\C(=O)OCC)C(=O)OCC)cc1.
What is the InChIKey of diethyl (Z)-2-[2-[(4-butoxybenzoyl)amino]phenoxy]but-2-enedioate?
The InChIKey is JACZGDFCQJQLQL-XLNRJJMWSA-N. The full InChI is InChI=1S/C25H29NO7/c1-4-7-16-32-19-14-12-18(13-15-19)24(28)26-20-10-8-9-11-21(20)33-22(25(29)31-6-3)17-23(27)30-5-2/h8-15,17H,4-7,16H2,1-3H3,(H,26,28)/b22-17-.
What are the key properties of diethyl (Z)-2-[2-[(4-butoxybenzoyl)amino]phenoxy]but-2-enedioate?
diethyl (Z)-2-[2-[(4-butoxybenzoyl)amino]phenoxy]but-2-enedioate has a molecular weight of 455.51 g/mol, XLogP of 4.51, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (Z)-2-[2-[(4-butoxybenzoyl)amino]phenoxy]but-2-enedioate is sourced from PubChem (CID 139926325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).