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

C35H41NO7 — CID 139926393

IUPACditert-butyl (E)-2-[2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]but-2-enedioate
SMILESCC(C)(C)OC(=O)/C=C(/Oc1ccccc1NC(=O)c1ccc(OCCCCc2ccccc2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C35H41NO7/c1-34(2,3)42-31(37)24-30(33(39)43-35(4,5)6)41-29-18-11-10-17-28(29)36-32(38)26-19-21-27(22-20-26)40-23-13-12-16-25-14-8-7-9-15-25/h7-11,14-15,17-22,24H,12-13,16,23H2,1-6H3,(H,36,38)/b30-24+
InChIKeyXOLRKJOHMFEEEW-BGABXYSRSA-N
MW587.71 g/mol
LogP7.29
Rot. Bonds12

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

ditert-butyl (E)-2-[2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]but-2-enedioate (PubChem CID 139926393) has the molecular formula C35H41NO7 and a molecular weight of 587.71 g/mol. Its IUPAC name is ditert-butyl (E)-2-[2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]but-2-enedioate.

Molecular Properties

Compound Nameditert-butyl (E)-2-[2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]but-2-enedioate
PubChem CID139926393
Molecular FormulaC35H41NO7
Molecular Weight587.71 g/mol
Exact Mass587.29
IUPAC Nameditert-butyl (E)-2-[2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]but-2-enedioate
SMILESCC(C)(C)OC(=O)/C=C(/Oc1ccccc1NC(=O)c1ccc(OCCCCc2ccccc2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C35H41NO7/c1-34(2,3)42-31(37)24-30(33(39)43-35(4,5)6)41-29-18-11-10-17-28(29)36-32(38)26-19-21-27(22-20-26)40-23-13-12-16-25-14-8-7-9-15-25/h7-11,14-15,17-22,24H,12-13,16,23H2,1-6H3,(H,36,38)/b30-24+
InChIKeyXOLRKJOHMFEEEW-BGABXYSRSA-N
XLogP7.29
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.71
LogP ≤ 57.29
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'}

Analyze ditert-butyl (E)-2-[2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]but-2-enedioate with MolForge

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Related Compounds

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
dimethyl (Z)-2-[2-[(4-hexoxybenzoyl)amino]phenoxy]but-2-enedioate
CID 139926486
dibutyl (Z)-2-[2-[(4-nonoxybenzoyl)amino]phenoxy]but-2-enedioate
CID 139926367
dihexyl (Z)-2-[2-[(4-nonoxybenzoyl)amino]phenoxy]but-2-enedioate
CID 139926383
diethyl (Z)-2-[2-[(4-butoxybenzoyl)amino]phenoxy]but-2-enedioate
CID 139926325
diethyl (Z)-2-[2-[(4-hexoxybenzoyl)amino]phenoxy]but-2-enedioate
CID 139926511
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 (E)-2-[2-[(4-pentylbenzoyl)amino]phenoxy]but-2-enedioate
CID 139926448
diethyl (E)-2-[2-[(4-octylbenzoyl)amino]phenoxy]but-2-enedioate
CID 139926333
4-ethoxy-N-[2-(3-phenylpropoxy)phenyl]benzamide
CID 17131440

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (E)-2-[2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]but-2-enedioate?
The IUPAC name of ditert-butyl (E)-2-[2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]but-2-enedioate (CID 139926393) is ditert-butyl (E)-2-[2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]but-2-enedioate.
What is the SMILES notation for ditert-butyl (E)-2-[2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]but-2-enedioate?
The canonical SMILES for ditert-butyl (E)-2-[2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]but-2-enedioate is CC(C)(C)OC(=O)/C=C(/Oc1ccccc1NC(=O)c1ccc(OCCCCc2ccccc2)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (E)-2-[2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]but-2-enedioate?
The InChIKey is XOLRKJOHMFEEEW-BGABXYSRSA-N. The full InChI is InChI=1S/C35H41NO7/c1-34(2,3)42-31(37)24-30(33(39)43-35(4,5)6)41-29-18-11-10-17-28(29)36-32(38)26-19-21-27(22-20-26)40-23-13-12-16-25-14-8-7-9-15-25/h7-11,14-15,17-22,24H,12-13,16,23H2,1-6H3,(H,36,38)/b30-24+.
What are the key properties of ditert-butyl (E)-2-[2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]but-2-enedioate?
ditert-butyl (E)-2-[2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]but-2-enedioate has a molecular weight of 587.71 g/mol, XLogP of 7.29, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (E)-2-[2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]but-2-enedioate is sourced from PubChem (CID 139926393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).