dibutyl (Z)-2-(2-benzamidophenoxy)but-2-enedioate

C25H29NO6 — CID 139926427

IUPACdibutyl (Z)-2-(2-benzamidophenoxy)but-2-enedioate
SMILESCCCCOC(=O)/C=C(\Oc1ccccc1NC(=O)c1ccccc1)C(=O)OCCCC
InChIInChI=1S/C25H29NO6/c1-3-5-16-30-23(27)18-22(25(29)31-17-6-4-2)32-21-15-11-10-14-20(21)26-24(28)19-12-8-7-9-13-19/h7-15,18H,3-6,16-17H2,1-2H3,(H,26,28)/b22-18-
InChIKeyHVIKDMLQJMUANC-PYCFMQQDSA-N
MW439.51 g/mol
LogP4.89
Rot. Bonds12

About dibutyl (Z)-2-(2-benzamidophenoxy)but-2-enedioate

dibutyl (Z)-2-(2-benzamidophenoxy)but-2-enedioate (PubChem CID 139926427) has the molecular formula C25H29NO6 and a molecular weight of 439.51 g/mol. Its IUPAC name is dibutyl (Z)-2-(2-benzamidophenoxy)but-2-enedioate.

Molecular Properties

Compound Namedibutyl (Z)-2-(2-benzamidophenoxy)but-2-enedioate
PubChem CID139926427
Molecular FormulaC25H29NO6
Molecular Weight439.51 g/mol
Exact Mass439.20
IUPAC Namedibutyl (Z)-2-(2-benzamidophenoxy)but-2-enedioate
SMILESCCCCOC(=O)/C=C(\Oc1ccccc1NC(=O)c1ccccc1)C(=O)OCCCC
InChIInChI=1S/C25H29NO6/c1-3-5-16-30-23(27)18-22(25(29)31-17-6-4-2)32-21-15-11-10-14-20(21)26-24(28)19-12-8-7-9-13-19/h7-15,18H,3-6,16-17H2,1-2H3,(H,26,28)/b22-18-
InChIKeyHVIKDMLQJMUANC-PYCFMQQDSA-N
XLogP4.89
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.89
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

dibutyl (E)-2-(2-benzamidophenoxy)but-2-enedioate
CID 139926387
dipropyl (E)-2-(2-benzamidophenoxy)but-2-enedioate
CID 139926370
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
dibutyl (E)-2-[2-[(4-heptylbenzoyl)amino]phenoxy]but-2-enedioate
CID 139926481
dihexyl (E)-2-[2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]but-2-enedioate
CID 139926498
diethyl (Z)-2-[2-[(4-butoxybenzoyl)amino]phenoxy]but-2-enedioate
CID 139926325
dipropyl (E)-2-[2-[(4-hexylbenzoyl)amino]phenoxy]but-2-enedioate
CID 139926368
diethyl (Z)-2-[2-[(4-hexoxybenzoyl)amino]phenoxy]but-2-enedioate
CID 139926511
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
dimethyl (Z)-2-[2-[(4-hexoxybenzoyl)amino]phenoxy]but-2-enedioate
CID 139926486

Frequently Asked Questions

What is the IUPAC name of dibutyl (Z)-2-(2-benzamidophenoxy)but-2-enedioate?
The IUPAC name of dibutyl (Z)-2-(2-benzamidophenoxy)but-2-enedioate (CID 139926427) is dibutyl (Z)-2-(2-benzamidophenoxy)but-2-enedioate.
What is the SMILES notation for dibutyl (Z)-2-(2-benzamidophenoxy)but-2-enedioate?
The canonical SMILES for dibutyl (Z)-2-(2-benzamidophenoxy)but-2-enedioate is CCCCOC(=O)/C=C(\Oc1ccccc1NC(=O)c1ccccc1)C(=O)OCCCC.
What is the InChIKey of dibutyl (Z)-2-(2-benzamidophenoxy)but-2-enedioate?
The InChIKey is HVIKDMLQJMUANC-PYCFMQQDSA-N. The full InChI is InChI=1S/C25H29NO6/c1-3-5-16-30-23(27)18-22(25(29)31-17-6-4-2)32-21-15-11-10-14-20(21)26-24(28)19-12-8-7-9-13-19/h7-15,18H,3-6,16-17H2,1-2H3,(H,26,28)/b22-18-.
What are the key properties of dibutyl (Z)-2-(2-benzamidophenoxy)but-2-enedioate?
dibutyl (Z)-2-(2-benzamidophenoxy)but-2-enedioate has a molecular weight of 439.51 g/mol, XLogP of 4.89, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl (Z)-2-(2-benzamidophenoxy)but-2-enedioate is sourced from PubChem (CID 139926427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).