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

C38H55NO7 — CID 139926383

IUPACdihexyl (Z)-2-[2-[(4-nonoxybenzoyl)amino]phenoxy]but-2-enedioate
SMILESCCCCCCCCCOc1ccc(C(=O)Nc2ccccc2O/C(=C\C(=O)OCCCCCC)C(=O)OCCCCCC)cc1
InChIInChI=1S/C38H55NO7/c1-4-7-10-13-14-15-20-27-43-32-25-23-31(24-26-32)37(41)39-33-21-16-17-22-34(33)46-35(38(42)45-29-19-12-9-6-3)30-36(40)44-28-18-11-8-5-2/h16-17,21-26,30H,4-15,18-20,27-29H2,1-3H3,(H,39,41)/b35-30-
InChIKeyFNRYOPVCOZCLAA-GXVXDJONSA-N
MW637.86 g/mol
LogP9.58
Rot. Bonds25

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

dihexyl (Z)-2-[2-[(4-nonoxybenzoyl)amino]phenoxy]but-2-enedioate (PubChem CID 139926383) has the molecular formula C38H55NO7 and a molecular weight of 637.86 g/mol. Its IUPAC name is dihexyl (Z)-2-[2-[(4-nonoxybenzoyl)amino]phenoxy]but-2-enedioate.

Molecular Properties

Compound Namedihexyl (Z)-2-[2-[(4-nonoxybenzoyl)amino]phenoxy]but-2-enedioate
PubChem CID139926383
Molecular FormulaC38H55NO7
Molecular Weight637.86 g/mol
Exact Mass637.40
IUPAC Namedihexyl (Z)-2-[2-[(4-nonoxybenzoyl)amino]phenoxy]but-2-enedioate
SMILESCCCCCCCCCOc1ccc(C(=O)Nc2ccccc2O/C(=C\C(=O)OCCCCCC)C(=O)OCCCCCC)cc1
InChIInChI=1S/C38H55NO7/c1-4-7-10-13-14-15-20-27-43-32-25-23-31(24-26-32)37(41)39-33-21-16-17-22-34(33)46-35(38(42)45-29-19-12-9-6-3)30-36(40)44-28-18-11-8-5-2/h16-17,21-26,30H,4-15,18-20,27-29H2,1-3H3,(H,39,41)/b35-30-
InChIKeyFNRYOPVCOZCLAA-GXVXDJONSA-N
XLogP9.58
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.86
LogP ≤ 59.58
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

dibutyl (Z)-2-[2-[(4-nonoxybenzoyl)amino]phenoxy]but-2-enedioate
CID 139926367
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 dihexyl (Z)-2-[2-[(4-nonoxybenzoyl)amino]phenoxy]but-2-enedioate?
The IUPAC name of dihexyl (Z)-2-[2-[(4-nonoxybenzoyl)amino]phenoxy]but-2-enedioate (CID 139926383) is dihexyl (Z)-2-[2-[(4-nonoxybenzoyl)amino]phenoxy]but-2-enedioate.
What is the SMILES notation for dihexyl (Z)-2-[2-[(4-nonoxybenzoyl)amino]phenoxy]but-2-enedioate?
The canonical SMILES for dihexyl (Z)-2-[2-[(4-nonoxybenzoyl)amino]phenoxy]but-2-enedioate is CCCCCCCCCOc1ccc(C(=O)Nc2ccccc2O/C(=C\C(=O)OCCCCCC)C(=O)OCCCCCC)cc1.
What is the InChIKey of dihexyl (Z)-2-[2-[(4-nonoxybenzoyl)amino]phenoxy]but-2-enedioate?
The InChIKey is FNRYOPVCOZCLAA-GXVXDJONSA-N. The full InChI is InChI=1S/C38H55NO7/c1-4-7-10-13-14-15-20-27-43-32-25-23-31(24-26-32)37(41)39-33-21-16-17-22-34(33)46-35(38(42)45-29-19-12-9-6-3)30-36(40)44-28-18-11-8-5-2/h16-17,21-26,30H,4-15,18-20,27-29H2,1-3H3,(H,39,41)/b35-30-.
What are the key properties of dihexyl (Z)-2-[2-[(4-nonoxybenzoyl)amino]phenoxy]but-2-enedioate?
dihexyl (Z)-2-[2-[(4-nonoxybenzoyl)amino]phenoxy]but-2-enedioate has a molecular weight of 637.86 g/mol, XLogP of 9.58, 25 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dihexyl (Z)-2-[2-[(4-nonoxybenzoyl)amino]phenoxy]but-2-enedioate is sourced from PubChem (CID 139926383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).