dibutyl (Z)-2-[2-[(4-nonoxybenzoyl)amino]phenoxy]but-2-enedioate

C34H47NO7 — CID 139926367

IUPACdibutyl (Z)-2-[2-[(4-nonoxybenzoyl)amino]phenoxy]but-2-enedioate
SMILESCCCCCCCCCOc1ccc(C(=O)Nc2ccccc2O/C(=C\C(=O)OCCCC)C(=O)OCCCC)cc1
InChIInChI=1S/C34H47NO7/c1-4-7-10-11-12-13-16-25-39-28-21-19-27(20-22-28)33(37)35-29-17-14-15-18-30(29)42-31(34(38)41-24-9-6-3)26-32(36)40-23-8-5-2/h14-15,17-22,26H,4-13,16,23-25H2,1-3H3,(H,35,37)/b31-26-
InChIKeyNPJIXDOCHHERTB-ZXPTYKNPSA-N
MW581.75 g/mol
LogP8.02
Rot. Bonds21

About dibutyl (Z)-2-[2-[(4-nonoxybenzoyl)amino]phenoxy]but-2-enedioate

dibutyl (Z)-2-[2-[(4-nonoxybenzoyl)amino]phenoxy]but-2-enedioate (PubChem CID 139926367) has the molecular formula C34H47NO7 and a molecular weight of 581.75 g/mol. Its IUPAC name is dibutyl (Z)-2-[2-[(4-nonoxybenzoyl)amino]phenoxy]but-2-enedioate.

Molecular Properties

Compound Namedibutyl (Z)-2-[2-[(4-nonoxybenzoyl)amino]phenoxy]but-2-enedioate
PubChem CID139926367
Molecular FormulaC34H47NO7
Molecular Weight581.75 g/mol
Exact Mass581.34
IUPAC Namedibutyl (Z)-2-[2-[(4-nonoxybenzoyl)amino]phenoxy]but-2-enedioate
SMILESCCCCCCCCCOc1ccc(C(=O)Nc2ccccc2O/C(=C\C(=O)OCCCC)C(=O)OCCCC)cc1
InChIInChI=1S/C34H47NO7/c1-4-7-10-11-12-13-16-25-39-28-21-19-27(20-22-28)33(37)35-29-17-14-15-18-30(29)42-31(34(38)41-24-9-6-3)26-32(36)40-23-8-5-2/h14-15,17-22,26H,4-13,16,23-25H2,1-3H3,(H,35,37)/b31-26-
InChIKeyNPJIXDOCHHERTB-ZXPTYKNPSA-N
XLogP8.02
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.75
LogP ≤ 58.02
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

dihexyl (Z)-2-[2-[(4-nonoxybenzoyl)amino]phenoxy]but-2-enedioate
CID 139926383
dihexyl (E)-2-[2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]but-2-enedioate
CID 139926498
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
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
dimethyl (Z)-2-[2-[(4-hexoxybenzoyl)amino]phenoxy]but-2-enedioate
CID 139926486
dipropyl (E)-2-[2-[(4-hexylbenzoyl)amino]phenoxy]but-2-enedioate
CID 139926368
dipropyl (E)-2-(2-benzamidophenoxy)but-2-enedioate
CID 139926370
diethyl (E)-2-[2-[(4-octylbenzoyl)amino]phenoxy]but-2-enedioate
CID 139926333
diethyl (E)-2-[2-[(4-pentylbenzoyl)amino]phenoxy]but-2-enedioate
CID 139926448

Frequently Asked Questions

What is the IUPAC name of dibutyl (Z)-2-[2-[(4-nonoxybenzoyl)amino]phenoxy]but-2-enedioate?
The IUPAC name of dibutyl (Z)-2-[2-[(4-nonoxybenzoyl)amino]phenoxy]but-2-enedioate (CID 139926367) is dibutyl (Z)-2-[2-[(4-nonoxybenzoyl)amino]phenoxy]but-2-enedioate.
What is the SMILES notation for dibutyl (Z)-2-[2-[(4-nonoxybenzoyl)amino]phenoxy]but-2-enedioate?
The canonical SMILES for dibutyl (Z)-2-[2-[(4-nonoxybenzoyl)amino]phenoxy]but-2-enedioate is CCCCCCCCCOc1ccc(C(=O)Nc2ccccc2O/C(=C\C(=O)OCCCC)C(=O)OCCCC)cc1.
What is the InChIKey of dibutyl (Z)-2-[2-[(4-nonoxybenzoyl)amino]phenoxy]but-2-enedioate?
The InChIKey is NPJIXDOCHHERTB-ZXPTYKNPSA-N. The full InChI is InChI=1S/C34H47NO7/c1-4-7-10-11-12-13-16-25-39-28-21-19-27(20-22-28)33(37)35-29-17-14-15-18-30(29)42-31(34(38)41-24-9-6-3)26-32(36)40-23-8-5-2/h14-15,17-22,26H,4-13,16,23-25H2,1-3H3,(H,35,37)/b31-26-.
What are the key properties of dibutyl (Z)-2-[2-[(4-nonoxybenzoyl)amino]phenoxy]but-2-enedioate?
dibutyl (Z)-2-[2-[(4-nonoxybenzoyl)amino]phenoxy]but-2-enedioate has a molecular weight of 581.75 g/mol, XLogP of 8.02, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl (Z)-2-[2-[(4-nonoxybenzoyl)amino]phenoxy]but-2-enedioate is sourced from PubChem (CID 139926367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).