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

C29H37NO6 — CID 139926333

IUPACdiethyl (E)-2-[2-[(4-octylbenzoyl)amino]phenoxy]but-2-enedioate
SMILESCCCCCCCCc1ccc(C(=O)Nc2ccccc2O/C(=C/C(=O)OCC)C(=O)OCC)cc1
InChIInChI=1S/C29H37NO6/c1-4-7-8-9-10-11-14-22-17-19-23(20-18-22)28(32)30-24-15-12-13-16-25(24)36-26(29(33)35-6-3)21-27(31)34-5-2/h12-13,15-21H,4-11,14H2,1-3H3,(H,30,32)/b26-21+
InChIKeyKDOPLAWVNGSBFK-YYADALCUSA-N
MW495.62 g/mol
LogP6.23
Rot. Bonds15

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

diethyl (E)-2-[2-[(4-octylbenzoyl)amino]phenoxy]but-2-enedioate (PubChem CID 139926333) has the molecular formula C29H37NO6 and a molecular weight of 495.62 g/mol. Its IUPAC name is diethyl (E)-2-[2-[(4-octylbenzoyl)amino]phenoxy]but-2-enedioate.

Molecular Properties

Compound Namediethyl (E)-2-[2-[(4-octylbenzoyl)amino]phenoxy]but-2-enedioate
PubChem CID139926333
Molecular FormulaC29H37NO6
Molecular Weight495.62 g/mol
Exact Mass495.26
IUPAC Namediethyl (E)-2-[2-[(4-octylbenzoyl)amino]phenoxy]but-2-enedioate
SMILESCCCCCCCCc1ccc(C(=O)Nc2ccccc2O/C(=C/C(=O)OCC)C(=O)OCC)cc1
InChIInChI=1S/C29H37NO6/c1-4-7-8-9-10-11-14-22-17-19-23(20-18-22)28(32)30-24-15-12-13-16-25(24)36-26(29(33)35-6-3)21-27(31)34-5-2/h12-13,15-21H,4-11,14H2,1-3H3,(H,30,32)/b26-21+
InChIKeyKDOPLAWVNGSBFK-YYADALCUSA-N
XLogP6.23
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 56.23
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-pentylbenzoyl)amino]phenoxy]but-2-enedioate
CID 139926448
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-hexoxybenzoyl)amino]phenoxy]but-2-enedioate
CID 139926511
diethyl (Z)-2-[2-[(4-butoxybenzoyl)amino]phenoxy]but-2-enedioate
CID 139926325
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
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 (Z)-2-(2-benzamidophenoxy)but-2-enedioate
CID 139926427
dibutyl (E)-2-(2-benzamidophenoxy)but-2-enedioate
CID 139926387
dipropyl (E)-2-(2-benzamidophenoxy)but-2-enedioate
CID 139926370

Frequently Asked Questions

What is the IUPAC name of diethyl (E)-2-[2-[(4-octylbenzoyl)amino]phenoxy]but-2-enedioate?
The IUPAC name of diethyl (E)-2-[2-[(4-octylbenzoyl)amino]phenoxy]but-2-enedioate (CID 139926333) is diethyl (E)-2-[2-[(4-octylbenzoyl)amino]phenoxy]but-2-enedioate.
What is the SMILES notation for diethyl (E)-2-[2-[(4-octylbenzoyl)amino]phenoxy]but-2-enedioate?
The canonical SMILES for diethyl (E)-2-[2-[(4-octylbenzoyl)amino]phenoxy]but-2-enedioate is CCCCCCCCc1ccc(C(=O)Nc2ccccc2O/C(=C/C(=O)OCC)C(=O)OCC)cc1.
What is the InChIKey of diethyl (E)-2-[2-[(4-octylbenzoyl)amino]phenoxy]but-2-enedioate?
The InChIKey is KDOPLAWVNGSBFK-YYADALCUSA-N. The full InChI is InChI=1S/C29H37NO6/c1-4-7-8-9-10-11-14-22-17-19-23(20-18-22)28(32)30-24-15-12-13-16-25(24)36-26(29(33)35-6-3)21-27(31)34-5-2/h12-13,15-21H,4-11,14H2,1-3H3,(H,30,32)/b26-21+.
What are the key properties of diethyl (E)-2-[2-[(4-octylbenzoyl)amino]phenoxy]but-2-enedioate?
diethyl (E)-2-[2-[(4-octylbenzoyl)amino]phenoxy]but-2-enedioate has a molecular weight of 495.62 g/mol, XLogP of 6.23, 15 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-octylbenzoyl)amino]phenoxy]but-2-enedioate is sourced from PubChem (CID 139926333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).