diethyl (Z)-4-(benzhydrylideneamino)-4-(2-methylpropyl)pent-2-enedioate

C26H31NO4 — CID 10895102

IUPACdiethyl (Z)-4-(benzhydrylideneamino)-4-(2-methylpropyl)pent-2-enedioate
SMILESCCOC(=O)/C=C\C(CC(C)C)(N=C(c1ccccc1)c1ccccc1)C(=O)OCC
InChIInChI=1S/C26H31NO4/c1-5-30-23(28)17-18-26(19-20(3)4,25(29)31-6-2)27-24(21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-18,20H,5-6,19H2,1-4H3/b18-17-
InChIKeyHBHYSLXFNLPUCJ-ZCXUNETKSA-N
MW421.54 g/mol
LogP4.99
Rot. Bonds10

About diethyl (Z)-4-(benzhydrylideneamino)-4-(2-methylpropyl)pent-2-enedioate

diethyl (Z)-4-(benzhydrylideneamino)-4-(2-methylpropyl)pent-2-enedioate (PubChem CID 10895102) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is diethyl (Z)-4-(benzhydrylideneamino)-4-(2-methylpropyl)pent-2-enedioate.

Molecular Properties

Compound Namediethyl (Z)-4-(benzhydrylideneamino)-4-(2-methylpropyl)pent-2-enedioate
PubChem CID10895102
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Namediethyl (Z)-4-(benzhydrylideneamino)-4-(2-methylpropyl)pent-2-enedioate
SMILESCCOC(=O)/C=C\C(CC(C)C)(N=C(c1ccccc1)c1ccccc1)C(=O)OCC
InChIInChI=1S/C26H31NO4/c1-5-30-23(28)17-18-26(19-20(3)4,25(29)31-6-2)27-24(21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-18,20H,5-6,19H2,1-4H3/b18-17-
InChIKeyHBHYSLXFNLPUCJ-ZCXUNETKSA-N
XLogP4.99
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(benzhydrylideneamino)-2-methylpentanoate
CID 178012023
ethyl (E)-4-ethyl-4-phenylhex-2-enoate
CID 67597719
ethyl 2,2,3-trimethyl-4-oxo-4-phenylbutanoate
CID 101353023
diethyl (2E,6E,10E)-4,9-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-5,8-diphenyldodeca-2,4,6,8,10-pentaenedioate
CID 138972057
ethyl 2-anilino-4-methyl-2-(2-methylpropyl)pentanoate
CID 114868091
benzyl (E)-4,4-dimethyl-5-oxo-5-phenylpent-2-enoate
CID 102073320
ethyl (E)-4-anilino-5-hydroxy-4-methylpent-2-enoate
CID 102461541
[(E)-3-ethoxy-3-oxoprop-1-enyl]-triphenylphosphanium
CID 59950522
ethyl (E)-but-2-enoate;styrene
CID 174773304
ethyl (E,4R,5R,6S)-5-hydroxy-4,6-dimethyl-7-phenylmethoxyhept-2-enoate
CID 10614616
ethyl (E)-5-hydroxy-6-oxo-6-phenylhex-2-enoate
CID 11644472
ethyl 3-(4-benzoylphenyl)prop-2-enoate
CID 73018400

Frequently Asked Questions

What is the IUPAC name of diethyl (Z)-4-(benzhydrylideneamino)-4-(2-methylpropyl)pent-2-enedioate?
The IUPAC name of diethyl (Z)-4-(benzhydrylideneamino)-4-(2-methylpropyl)pent-2-enedioate (CID 10895102) is diethyl (Z)-4-(benzhydrylideneamino)-4-(2-methylpropyl)pent-2-enedioate.
What is the SMILES notation for diethyl (Z)-4-(benzhydrylideneamino)-4-(2-methylpropyl)pent-2-enedioate?
The canonical SMILES for diethyl (Z)-4-(benzhydrylideneamino)-4-(2-methylpropyl)pent-2-enedioate is CCOC(=O)/C=C\C(CC(C)C)(N=C(c1ccccc1)c1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl (Z)-4-(benzhydrylideneamino)-4-(2-methylpropyl)pent-2-enedioate?
The InChIKey is HBHYSLXFNLPUCJ-ZCXUNETKSA-N. The full InChI is InChI=1S/C26H31NO4/c1-5-30-23(28)17-18-26(19-20(3)4,25(29)31-6-2)27-24(21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-18,20H,5-6,19H2,1-4H3/b18-17-.
What are the key properties of diethyl (Z)-4-(benzhydrylideneamino)-4-(2-methylpropyl)pent-2-enedioate?
diethyl (Z)-4-(benzhydrylideneamino)-4-(2-methylpropyl)pent-2-enedioate has a molecular weight of 421.54 g/mol, XLogP of 4.99, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (Z)-4-(benzhydrylideneamino)-4-(2-methylpropyl)pent-2-enedioate is sourced from PubChem (CID 10895102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).