5-O-ethyl 1-O-methyl (E)-2-(benzhydrylideneamino)-4,4-dimethylpent-2-enedioate

C23H25NO4 — CID 177399381

IUPAC5-O-ethyl 1-O-methyl (E)-2-(benzhydrylideneamino)-4,4-dimethylpent-2-enedioate
SMILESCCOC(=O)C(C)(C)/C=C(/N=C(c1ccccc1)c1ccccc1)C(=O)OC
InChIInChI=1S/C23H25NO4/c1-5-28-22(26)23(2,3)16-19(21(25)27-4)24-20(17-12-8-6-9-13-17)18-14-10-7-11-15-18/h6-16H,5H2,1-4H3/b19-16+
InChIKeyINSWTWMQCNGBDR-KNTRCKAVSA-N
MW379.46 g/mol
LogP4.17
Rot. Bonds7

About 5-O-ethyl 1-O-methyl (E)-2-(benzhydrylideneamino)-4,4-dimethylpent-2-enedioate

5-O-ethyl 1-O-methyl (E)-2-(benzhydrylideneamino)-4,4-dimethylpent-2-enedioate (PubChem CID 177399381) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is 5-O-ethyl 1-O-methyl (E)-2-(benzhydrylideneamino)-4,4-dimethylpent-2-enedioate.

Molecular Properties

Compound Name5-O-ethyl 1-O-methyl (E)-2-(benzhydrylideneamino)-4,4-dimethylpent-2-enedioate
PubChem CID177399381
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Name5-O-ethyl 1-O-methyl (E)-2-(benzhydrylideneamino)-4,4-dimethylpent-2-enedioate
SMILESCCOC(=O)C(C)(C)/C=C(/N=C(c1ccccc1)c1ccccc1)C(=O)OC
InChIInChI=1S/C23H25NO4/c1-5-28-22(26)23(2,3)16-19(21(25)27-4)24-20(17-12-8-6-9-13-17)18-14-10-7-11-15-18/h6-16H,5H2,1-4H3/b19-16+
InChIKeyINSWTWMQCNGBDR-KNTRCKAVSA-N
XLogP4.17
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.17
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

methyl (E)-2-(benzhydrylideneamino)-5-oxo-5-phenylpent-2-enoate
CID 102411255
1-O-tert-butyl 5-O-methyl 2-(benzhydrylideneamino)pent-2-enedioate
CID 85432705
ethyl 2-[[methoxy(phenyl)methylidene]amino]-2-methylpropanoate
CID 101035692
ethyl 2-(benzhydrylideneamino)-2-methylpentanoate
CID 178012023
ethyl (2S)-2-bromo-2-methyl-3-oxo-3-phenylpropanoate
CID 101364316
ethyl (2S)-2-hydroxy-2-methyl-3-oxo-3-phenylpropanoate
CID 131869499
diethyl (E)-4,4-difluoro-2-phenylpent-2-enedioate
CID 162408755
(E)-4-(benzhydrylideneamino)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enoic acid
CID 175701852
ethyl 2,2-dimethoxy-3-oxo-3-phenylpropanoate
CID 15048899
ethyl 2,2,3-trimethyl-4-oxo-4-phenylbutanoate
CID 101353023
dimethyl 2-[(Z)-3,3-dimethyl-1-phenylbut-1-enyl]propanedioate
CID 71732452
ethyl (Z)-4-acetamido-4-(4-bromophenyl)-2,2-dimethylbut-3-enoate
CID 132579994

Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 1-O-methyl (E)-2-(benzhydrylideneamino)-4,4-dimethylpent-2-enedioate?
The IUPAC name of 5-O-ethyl 1-O-methyl (E)-2-(benzhydrylideneamino)-4,4-dimethylpent-2-enedioate (CID 177399381) is 5-O-ethyl 1-O-methyl (E)-2-(benzhydrylideneamino)-4,4-dimethylpent-2-enedioate.
What is the SMILES notation for 5-O-ethyl 1-O-methyl (E)-2-(benzhydrylideneamino)-4,4-dimethylpent-2-enedioate?
The canonical SMILES for 5-O-ethyl 1-O-methyl (E)-2-(benzhydrylideneamino)-4,4-dimethylpent-2-enedioate is CCOC(=O)C(C)(C)/C=C(/N=C(c1ccccc1)c1ccccc1)C(=O)OC.
What is the InChIKey of 5-O-ethyl 1-O-methyl (E)-2-(benzhydrylideneamino)-4,4-dimethylpent-2-enedioate?
The InChIKey is INSWTWMQCNGBDR-KNTRCKAVSA-N. The full InChI is InChI=1S/C23H25NO4/c1-5-28-22(26)23(2,3)16-19(21(25)27-4)24-20(17-12-8-6-9-13-17)18-14-10-7-11-15-18/h6-16H,5H2,1-4H3/b19-16+.
What are the key properties of 5-O-ethyl 1-O-methyl (E)-2-(benzhydrylideneamino)-4,4-dimethylpent-2-enedioate?
5-O-ethyl 1-O-methyl (E)-2-(benzhydrylideneamino)-4,4-dimethylpent-2-enedioate has a molecular weight of 379.46 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 1-O-methyl (E)-2-(benzhydrylideneamino)-4,4-dimethylpent-2-enedioate is sourced from PubChem (CID 177399381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).