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

C30H39NO6 — CID 139926420

IUPACditert-butyl (E)-2-[2-[(4-pentylbenzoyl)amino]phenoxy]but-2-enedioate
SMILESCCCCCc1ccc(C(=O)Nc2ccccc2O/C(=C/C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C30H39NO6/c1-8-9-10-13-21-16-18-22(19-17-21)27(33)31-23-14-11-12-15-24(23)35-25(28(34)37-30(5,6)7)20-26(32)36-29(2,3)4/h11-12,14-20H,8-10,13H2,1-7H3,(H,31,33)/b25-20+
InChIKeyIIDBDIYQUJLOLD-LKUDQCMESA-N
MW509.64 g/mol
LogP6.62
Rot. Bonds10

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

ditert-butyl (E)-2-[2-[(4-pentylbenzoyl)amino]phenoxy]but-2-enedioate (PubChem CID 139926420) has the molecular formula C30H39NO6 and a molecular weight of 509.64 g/mol. Its IUPAC name is ditert-butyl (E)-2-[2-[(4-pentylbenzoyl)amino]phenoxy]but-2-enedioate.

Molecular Properties

Compound Nameditert-butyl (E)-2-[2-[(4-pentylbenzoyl)amino]phenoxy]but-2-enedioate
PubChem CID139926420
Molecular FormulaC30H39NO6
Molecular Weight509.64 g/mol
Exact Mass509.28
IUPAC Nameditert-butyl (E)-2-[2-[(4-pentylbenzoyl)amino]phenoxy]but-2-enedioate
SMILESCCCCCc1ccc(C(=O)Nc2ccccc2O/C(=C/C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C30H39NO6/c1-8-9-10-13-21-16-18-22(19-17-21)27(33)31-23-14-11-12-15-24(23)35-25(28(34)37-30(5,6)7)20-26(32)36-29(2,3)4/h11-12,14-20H,8-10,13H2,1-7H3,(H,31,33)/b25-20+
InChIKeyIIDBDIYQUJLOLD-LKUDQCMESA-N
XLogP6.62
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.64
LogP ≤ 56.62
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

ditert-butyl (E)-2-[2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]but-2-enedioate
CID 139926393
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
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
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-benzamidophenoxy)but-2-enedioate
CID 139926427
dibutyl (E)-2-(2-benzamidophenoxy)but-2-enedioate
CID 139926387
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

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (E)-2-[2-[(4-pentylbenzoyl)amino]phenoxy]but-2-enedioate?
The IUPAC name of ditert-butyl (E)-2-[2-[(4-pentylbenzoyl)amino]phenoxy]but-2-enedioate (CID 139926420) is ditert-butyl (E)-2-[2-[(4-pentylbenzoyl)amino]phenoxy]but-2-enedioate.
What is the SMILES notation for ditert-butyl (E)-2-[2-[(4-pentylbenzoyl)amino]phenoxy]but-2-enedioate?
The canonical SMILES for ditert-butyl (E)-2-[2-[(4-pentylbenzoyl)amino]phenoxy]but-2-enedioate is CCCCCc1ccc(C(=O)Nc2ccccc2O/C(=C/C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of ditert-butyl (E)-2-[2-[(4-pentylbenzoyl)amino]phenoxy]but-2-enedioate?
The InChIKey is IIDBDIYQUJLOLD-LKUDQCMESA-N. The full InChI is InChI=1S/C30H39NO6/c1-8-9-10-13-21-16-18-22(19-17-21)27(33)31-23-14-11-12-15-24(23)35-25(28(34)37-30(5,6)7)20-26(32)36-29(2,3)4/h11-12,14-20H,8-10,13H2,1-7H3,(H,31,33)/b25-20+.
What are the key properties of ditert-butyl (E)-2-[2-[(4-pentylbenzoyl)amino]phenoxy]but-2-enedioate?
ditert-butyl (E)-2-[2-[(4-pentylbenzoyl)amino]phenoxy]but-2-enedioate has a molecular weight of 509.64 g/mol, XLogP of 6.62, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (E)-2-[2-[(4-pentylbenzoyl)amino]phenoxy]but-2-enedioate is sourced from PubChem (CID 139926420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).