dibutyl (E)-2-[2-[(4-heptylbenzoyl)amino]phenoxy]but-2-enedioate

C32H43NO6 — CID 139926481

IUPACdibutyl (E)-2-[2-[(4-heptylbenzoyl)amino]phenoxy]but-2-enedioate
SMILESCCCCCCCc1ccc(C(=O)Nc2ccccc2O/C(=C/C(=O)OCCCC)C(=O)OCCCC)cc1
InChIInChI=1S/C32H43NO6/c1-4-7-10-11-12-15-25-18-20-26(21-19-25)31(35)33-27-16-13-14-17-28(27)39-29(32(36)38-23-9-6-3)24-30(34)37-22-8-5-2/h13-14,16-21,24H,4-12,15,22-23H2,1-3H3,(H,33,35)/b29-24+
InChIKeyZEQJTOMLXYCKPY-RMLRFSFXSA-N
MW537.70 g/mol
LogP7.40
Rot. Bonds18

About dibutyl (E)-2-[2-[(4-heptylbenzoyl)amino]phenoxy]but-2-enedioate

dibutyl (E)-2-[2-[(4-heptylbenzoyl)amino]phenoxy]but-2-enedioate (PubChem CID 139926481) has the molecular formula C32H43NO6 and a molecular weight of 537.70 g/mol. Its IUPAC name is dibutyl (E)-2-[2-[(4-heptylbenzoyl)amino]phenoxy]but-2-enedioate.

Molecular Properties

Compound Namedibutyl (E)-2-[2-[(4-heptylbenzoyl)amino]phenoxy]but-2-enedioate
PubChem CID139926481
Molecular FormulaC32H43NO6
Molecular Weight537.70 g/mol
Exact Mass537.31
IUPAC Namedibutyl (E)-2-[2-[(4-heptylbenzoyl)amino]phenoxy]but-2-enedioate
SMILESCCCCCCCc1ccc(C(=O)Nc2ccccc2O/C(=C/C(=O)OCCCC)C(=O)OCCCC)cc1
InChIInChI=1S/C32H43NO6/c1-4-7-10-11-12-15-25-18-20-26(21-19-25)31(35)33-27-16-13-14-17-28(27)39-29(32(36)38-23-9-6-3)24-30(34)37-22-8-5-2/h13-14,16-21,24H,4-12,15,22-23H2,1-3H3,(H,33,35)/b29-24+
InChIKeyZEQJTOMLXYCKPY-RMLRFSFXSA-N
XLogP7.40
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.70
LogP ≤ 57.40
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

dipropyl (E)-2-[2-[(4-hexylbenzoyl)amino]phenoxy]but-2-enedioate
CID 139926368
dihexyl (E)-2-[2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]but-2-enedioate
CID 139926498
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
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
ditert-butyl (E)-2-[2-[(4-pentylbenzoyl)amino]phenoxy]but-2-enedioate
CID 139926420
diethyl (Z)-2-[2-[(4-hexoxybenzoyl)amino]phenoxy]but-2-enedioate
CID 139926511
dipropyl (E)-2-(2-benzamidophenoxy)but-2-enedioate
CID 139926370
diethyl (Z)-2-[2-[(4-butoxybenzoyl)amino]phenoxy]but-2-enedioate
CID 139926325

Frequently Asked Questions

What is the IUPAC name of dibutyl (E)-2-[2-[(4-heptylbenzoyl)amino]phenoxy]but-2-enedioate?
The IUPAC name of dibutyl (E)-2-[2-[(4-heptylbenzoyl)amino]phenoxy]but-2-enedioate (CID 139926481) is dibutyl (E)-2-[2-[(4-heptylbenzoyl)amino]phenoxy]but-2-enedioate.
What is the SMILES notation for dibutyl (E)-2-[2-[(4-heptylbenzoyl)amino]phenoxy]but-2-enedioate?
The canonical SMILES for dibutyl (E)-2-[2-[(4-heptylbenzoyl)amino]phenoxy]but-2-enedioate is CCCCCCCc1ccc(C(=O)Nc2ccccc2O/C(=C/C(=O)OCCCC)C(=O)OCCCC)cc1.
What is the InChIKey of dibutyl (E)-2-[2-[(4-heptylbenzoyl)amino]phenoxy]but-2-enedioate?
The InChIKey is ZEQJTOMLXYCKPY-RMLRFSFXSA-N. The full InChI is InChI=1S/C32H43NO6/c1-4-7-10-11-12-15-25-18-20-26(21-19-25)31(35)33-27-16-13-14-17-28(27)39-29(32(36)38-23-9-6-3)24-30(34)37-22-8-5-2/h13-14,16-21,24H,4-12,15,22-23H2,1-3H3,(H,33,35)/b29-24+.
What are the key properties of dibutyl (E)-2-[2-[(4-heptylbenzoyl)amino]phenoxy]but-2-enedioate?
dibutyl (E)-2-[2-[(4-heptylbenzoyl)amino]phenoxy]but-2-enedioate has a molecular weight of 537.70 g/mol, XLogP of 7.40, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl (E)-2-[2-[(4-heptylbenzoyl)amino]phenoxy]but-2-enedioate is sourced from PubChem (CID 139926481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).