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

C27H33NO7 — CID 139926511

IUPACdiethyl (Z)-2-[2-[(4-hexoxybenzoyl)amino]phenoxy]but-2-enedioate
SMILESCCCCCCOc1ccc(C(=O)Nc2ccccc2O/C(=C\C(=O)OCC)C(=O)OCC)cc1
InChIInChI=1S/C27H33NO7/c1-4-7-8-11-18-34-21-16-14-20(15-17-21)26(30)28-22-12-9-10-13-23(22)35-24(27(31)33-6-3)19-25(29)32-5-2/h9-10,12-17,19H,4-8,11,18H2,1-3H3,(H,28,30)/b24-19-
InChIKeyBXHCRFUSCCNQFY-CLCOLTQESA-N
MW483.56 g/mol
LogP5.29
Rot. Bonds14

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

diethyl (Z)-2-[2-[(4-hexoxybenzoyl)amino]phenoxy]but-2-enedioate (PubChem CID 139926511) has the molecular formula C27H33NO7 and a molecular weight of 483.56 g/mol. Its IUPAC name is diethyl (Z)-2-[2-[(4-hexoxybenzoyl)amino]phenoxy]but-2-enedioate.

Molecular Properties

Compound Namediethyl (Z)-2-[2-[(4-hexoxybenzoyl)amino]phenoxy]but-2-enedioate
PubChem CID139926511
Molecular FormulaC27H33NO7
Molecular Weight483.56 g/mol
Exact Mass483.23
IUPAC Namediethyl (Z)-2-[2-[(4-hexoxybenzoyl)amino]phenoxy]but-2-enedioate
SMILESCCCCCCOc1ccc(C(=O)Nc2ccccc2O/C(=C\C(=O)OCC)C(=O)OCC)cc1
InChIInChI=1S/C27H33NO7/c1-4-7-8-11-18-34-21-16-14-20(15-17-21)26(30)28-22-12-9-10-13-23(22)35-24(27(31)33-6-3)19-25(29)32-5-2/h9-10,12-17,19H,4-8,11,18H2,1-3H3,(H,28,30)/b24-19-
InChIKeyBXHCRFUSCCNQFY-CLCOLTQESA-N
XLogP5.29
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.56
LogP ≤ 55.29
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-butoxybenzoyl)amino]phenoxy]but-2-enedioate
CID 139926325
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
dimethyl (Z)-2-[2-[(4-hexoxybenzoyl)amino]phenoxy]but-2-enedioate
CID 139926486
diethyl (E)-2-[2-[(4-octylbenzoyl)amino]phenoxy]but-2-enedioate
CID 139926333
dihexyl (E)-2-[2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]but-2-enedioate
CID 139926498
diethyl (E)-2-[2-[(4-pentylbenzoyl)amino]phenoxy]but-2-enedioate
CID 139926448
dibutyl (Z)-2-(2-benzamidophenoxy)but-2-enedioate
CID 139926427
dibutyl (E)-2-(2-benzamidophenoxy)but-2-enedioate
CID 139926387
dibutyl (E)-2-[2-[(4-heptylbenzoyl)amino]phenoxy]but-2-enedioate
CID 139926481
dipropyl (E)-2-[2-[(4-hexylbenzoyl)amino]phenoxy]but-2-enedioate
CID 139926368
N-(2-ethoxyphenyl)-4-heptoxybenzamide
CID 4950665

Frequently Asked Questions

What is the IUPAC name of diethyl (Z)-2-[2-[(4-hexoxybenzoyl)amino]phenoxy]but-2-enedioate?
The IUPAC name of diethyl (Z)-2-[2-[(4-hexoxybenzoyl)amino]phenoxy]but-2-enedioate (CID 139926511) is diethyl (Z)-2-[2-[(4-hexoxybenzoyl)amino]phenoxy]but-2-enedioate.
What is the SMILES notation for diethyl (Z)-2-[2-[(4-hexoxybenzoyl)amino]phenoxy]but-2-enedioate?
The canonical SMILES for diethyl (Z)-2-[2-[(4-hexoxybenzoyl)amino]phenoxy]but-2-enedioate is CCCCCCOc1ccc(C(=O)Nc2ccccc2O/C(=C\C(=O)OCC)C(=O)OCC)cc1.
What is the InChIKey of diethyl (Z)-2-[2-[(4-hexoxybenzoyl)amino]phenoxy]but-2-enedioate?
The InChIKey is BXHCRFUSCCNQFY-CLCOLTQESA-N. The full InChI is InChI=1S/C27H33NO7/c1-4-7-8-11-18-34-21-16-14-20(15-17-21)26(30)28-22-12-9-10-13-23(22)35-24(27(31)33-6-3)19-25(29)32-5-2/h9-10,12-17,19H,4-8,11,18H2,1-3H3,(H,28,30)/b24-19-.
What are the key properties of diethyl (Z)-2-[2-[(4-hexoxybenzoyl)amino]phenoxy]but-2-enedioate?
diethyl (Z)-2-[2-[(4-hexoxybenzoyl)amino]phenoxy]but-2-enedioate has a molecular weight of 483.56 g/mol, XLogP of 5.29, 14 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-hexoxybenzoyl)amino]phenoxy]but-2-enedioate is sourced from PubChem (CID 139926511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).