dihexyl (E)-2-[2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]but-2-enedioate

C39H49NO7 — CID 139926498

IUPACdihexyl (E)-2-[2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]but-2-enedioate
SMILESCCCCCCOC(=O)/C=C(/Oc1ccccc1NC(=O)c1ccc(OCCCCc2ccccc2)cc1)C(=O)OCCCCCC
InChIInChI=1S/C39H49NO7/c1-3-5-7-15-28-45-37(41)30-36(39(43)46-29-16-8-6-4-2)47-35-22-13-12-21-34(35)40-38(42)32-23-25-33(26-24-32)44-27-17-14-20-31-18-10-9-11-19-31/h9-13,18-19,21-26,30H,3-8,14-17,20,27-29H2,1-2H3,(H,40,42)/b36-30+
InChIKeyQGCRVWRUDANZCW-FMIFUCRQSA-N
MW643.82 g/mol
LogP8.85
Rot. Bonds22

About dihexyl (E)-2-[2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]but-2-enedioate

dihexyl (E)-2-[2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]but-2-enedioate (PubChem CID 139926498) has the molecular formula C39H49NO7 and a molecular weight of 643.82 g/mol. Its IUPAC name is dihexyl (E)-2-[2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]but-2-enedioate.

Molecular Properties

Compound Namedihexyl (E)-2-[2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]but-2-enedioate
PubChem CID139926498
Molecular FormulaC39H49NO7
Molecular Weight643.82 g/mol
Exact Mass643.35
IUPAC Namedihexyl (E)-2-[2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]but-2-enedioate
SMILESCCCCCCOC(=O)/C=C(/Oc1ccccc1NC(=O)c1ccc(OCCCCc2ccccc2)cc1)C(=O)OCCCCCC
InChIInChI=1S/C39H49NO7/c1-3-5-7-15-28-45-37(41)30-36(39(43)46-29-16-8-6-4-2)47-35-22-13-12-21-34(35)40-38(42)32-23-25-33(26-24-32)44-27-17-14-20-31-18-10-9-11-19-31/h9-13,18-19,21-26,30H,3-8,14-17,20,27-29H2,1-2H3,(H,40,42)/b36-30+
InChIKeyQGCRVWRUDANZCW-FMIFUCRQSA-N
XLogP8.85
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.82
LogP ≤ 58.85
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
dibutyl (Z)-2-[2-[(4-nonoxybenzoyl)amino]phenoxy]but-2-enedioate
CID 139926367
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
diethyl (Z)-2-[2-[(4-hexoxybenzoyl)amino]phenoxy]but-2-enedioate
CID 139926511
dibutyl (Z)-2-(2-benzamidophenoxy)but-2-enedioate
CID 139926427
dibutyl (E)-2-(2-benzamidophenoxy)but-2-enedioate
CID 139926387
diethyl (E)-2-[2-[(4-octylbenzoyl)amino]phenoxy]but-2-enedioate
CID 139926333
diethyl (Z)-2-[2-[(4-butoxybenzoyl)amino]phenoxy]but-2-enedioate
CID 139926325
ditert-butyl (E)-2-[2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]but-2-enedioate
CID 139926393
dimethyl (Z)-2-[2-[(4-hexoxybenzoyl)amino]phenoxy]but-2-enedioate
CID 139926486
diethyl (E)-2-[2-[(4-pentylbenzoyl)amino]phenoxy]but-2-enedioate
CID 139926448

Frequently Asked Questions

What is the IUPAC name of dihexyl (E)-2-[2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]but-2-enedioate?
The IUPAC name of dihexyl (E)-2-[2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]but-2-enedioate (CID 139926498) is dihexyl (E)-2-[2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]but-2-enedioate.
What is the SMILES notation for dihexyl (E)-2-[2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]but-2-enedioate?
The canonical SMILES for dihexyl (E)-2-[2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]but-2-enedioate is CCCCCCOC(=O)/C=C(/Oc1ccccc1NC(=O)c1ccc(OCCCCc2ccccc2)cc1)C(=O)OCCCCCC.
What is the InChIKey of dihexyl (E)-2-[2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]but-2-enedioate?
The InChIKey is QGCRVWRUDANZCW-FMIFUCRQSA-N. The full InChI is InChI=1S/C39H49NO7/c1-3-5-7-15-28-45-37(41)30-36(39(43)46-29-16-8-6-4-2)47-35-22-13-12-21-34(35)40-38(42)32-23-25-33(26-24-32)44-27-17-14-20-31-18-10-9-11-19-31/h9-13,18-19,21-26,30H,3-8,14-17,20,27-29H2,1-2H3,(H,40,42)/b36-30+.
What are the key properties of dihexyl (E)-2-[2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]but-2-enedioate?
dihexyl (E)-2-[2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]but-2-enedioate has a molecular weight of 643.82 g/mol, XLogP of 8.85, 22 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dihexyl (E)-2-[2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]but-2-enedioate is sourced from PubChem (CID 139926498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).