dipropyl (E)-2-(2-benzamidophenoxy)but-2-enedioate

C23H25NO6 — CID 139926370

IUPACdipropyl (E)-2-(2-benzamidophenoxy)but-2-enedioate
SMILESCCCOC(=O)/C=C(/Oc1ccccc1NC(=O)c1ccccc1)C(=O)OCCC
InChIInChI=1S/C23H25NO6/c1-3-14-28-21(25)16-20(23(27)29-15-4-2)30-19-13-9-8-12-18(19)24-22(26)17-10-6-5-7-11-17/h5-13,16H,3-4,14-15H2,1-2H3,(H,24,26)/b20-16+
InChIKeyCZGFQSCCTLXDQI-CAPFRKAQSA-N
MW411.45 g/mol
LogP4.11
Rot. Bonds10

About dipropyl (E)-2-(2-benzamidophenoxy)but-2-enedioate

dipropyl (E)-2-(2-benzamidophenoxy)but-2-enedioate (PubChem CID 139926370) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is dipropyl (E)-2-(2-benzamidophenoxy)but-2-enedioate.

Molecular Properties

Compound Namedipropyl (E)-2-(2-benzamidophenoxy)but-2-enedioate
PubChem CID139926370
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Namedipropyl (E)-2-(2-benzamidophenoxy)but-2-enedioate
SMILESCCCOC(=O)/C=C(/Oc1ccccc1NC(=O)c1ccccc1)C(=O)OCCC
InChIInChI=1S/C23H25NO6/c1-3-14-28-21(25)16-20(23(27)29-15-4-2)30-19-13-9-8-12-18(19)24-22(26)17-10-6-5-7-11-17/h5-13,16H,3-4,14-15H2,1-2H3,(H,24,26)/b20-16+
InChIKeyCZGFQSCCTLXDQI-CAPFRKAQSA-N
XLogP4.11
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dibutyl (Z)-2-(2-benzamidophenoxy)but-2-enedioate
CID 139926427
dibutyl (E)-2-(2-benzamidophenoxy)but-2-enedioate
CID 139926387
dipropyl (E)-2-[2-[(4-hexylbenzoyl)amino]phenoxy]but-2-enedioate
CID 139926368
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
diethyl (Z)-2-[2-[(4-butoxybenzoyl)amino]phenoxy]but-2-enedioate
CID 139926325
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 (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
dimethyl (Z)-2-[2-[(4-hexoxybenzoyl)amino]phenoxy]but-2-enedioate
CID 139926486

Frequently Asked Questions

What is the IUPAC name of dipropyl (E)-2-(2-benzamidophenoxy)but-2-enedioate?
The IUPAC name of dipropyl (E)-2-(2-benzamidophenoxy)but-2-enedioate (CID 139926370) is dipropyl (E)-2-(2-benzamidophenoxy)but-2-enedioate.
What is the SMILES notation for dipropyl (E)-2-(2-benzamidophenoxy)but-2-enedioate?
The canonical SMILES for dipropyl (E)-2-(2-benzamidophenoxy)but-2-enedioate is CCCOC(=O)/C=C(/Oc1ccccc1NC(=O)c1ccccc1)C(=O)OCCC.
What is the InChIKey of dipropyl (E)-2-(2-benzamidophenoxy)but-2-enedioate?
The InChIKey is CZGFQSCCTLXDQI-CAPFRKAQSA-N. The full InChI is InChI=1S/C23H25NO6/c1-3-14-28-21(25)16-20(23(27)29-15-4-2)30-19-13-9-8-12-18(19)24-22(26)17-10-6-5-7-11-17/h5-13,16H,3-4,14-15H2,1-2H3,(H,24,26)/b20-16+.
What are the key properties of dipropyl (E)-2-(2-benzamidophenoxy)but-2-enedioate?
dipropyl (E)-2-(2-benzamidophenoxy)but-2-enedioate has a molecular weight of 411.45 g/mol, XLogP of 4.11, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipropyl (E)-2-(2-benzamidophenoxy)but-2-enedioate is sourced from PubChem (CID 139926370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).