diethyl 2-(3-methylbut-2-enyl)-2-(4-phenyl-4-phenyliminobut-2-ynyl)propanedioate

C28H31NO4 — CID 132523167

IUPACdiethyl 2-(3-methylbut-2-enyl)-2-(4-phenyl-4-phenyliminobut-2-ynyl)propanedioate
SMILESCCOC(=O)C(CC#C/C(=N\c1ccccc1)c1ccccc1)(CC=C(C)C)C(=O)OCC
InChIInChI=1S/C28H31NO4/c1-5-32-26(30)28(21-19-22(3)4,27(31)33-6-2)20-13-18-25(23-14-9-7-10-15-23)29-24-16-11-8-12-17-24/h7-12,14-17,19H,5-6,20-21H2,1-4H3/b29-25+
InChIKeyCTDDMQYDFBZEPR-XLVZBRSZSA-N
MW445.56 g/mol
LogP5.67
Rot. Bonds9

About diethyl 2-(3-methylbut-2-enyl)-2-(4-phenyl-4-phenyliminobut-2-ynyl)propanedioate

diethyl 2-(3-methylbut-2-enyl)-2-(4-phenyl-4-phenyliminobut-2-ynyl)propanedioate (PubChem CID 132523167) has the molecular formula C28H31NO4 and a molecular weight of 445.56 g/mol. Its IUPAC name is diethyl 2-(3-methylbut-2-enyl)-2-(4-phenyl-4-phenyliminobut-2-ynyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(3-methylbut-2-enyl)-2-(4-phenyl-4-phenyliminobut-2-ynyl)propanedioate
PubChem CID132523167
Molecular FormulaC28H31NO4
Molecular Weight445.56 g/mol
Exact Mass445.23
IUPAC Namediethyl 2-(3-methylbut-2-enyl)-2-(4-phenyl-4-phenyliminobut-2-ynyl)propanedioate
SMILESCCOC(=O)C(CC#C/C(=N\c1ccccc1)c1ccccc1)(CC=C(C)C)C(=O)OCC
InChIInChI=1S/C28H31NO4/c1-5-32-26(30)28(21-19-22(3)4,27(31)33-6-2)20-13-18-25(23-14-9-7-10-15-23)29-24-16-11-8-12-17-24/h7-12,14-17,19H,5-6,20-21H2,1-4H3/b29-25+
InChIKeyCTDDMQYDFBZEPR-XLVZBRSZSA-N
XLogP5.67
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-phenacyl-2-(3-trimethylsilylprop-2-ynyl)propanedioate
CID 102193464
2-ethoxycarbonyl-2-ethyl-5-methylhex-4-enoic acid
CID 88520456
diethyl 2-[(Z)-4-bromobut-2-enyl]-2-(3-phenylprop-2-ynyl)propanedioate
CID 177389121
ethyl 3-tert-butylimino-2-(C,N-diphenylcarbonimidoyl)prop-2-enoate
CID 134921737
CID 162397637
CID 162397637
2-ethoxycarbonyl-2-ethyl-5-phenylpent-4-ynoic acid
CID 103974517
diethyl 2-(3-phenylprop-2-enyl)-2-prop-2-ynylpropanedioate
CID 73086345
ethyl 2-acetyl-2-(3-oxo-3-phenylpropyl)pent-4-enoate
CID 53359657
diethyl 2-but-2-ynyl-2-(3,3-difluoroprop-2-enyl)propanedioate
CID 102055412
diethyl 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-[(E)-3-phenylprop-2-enyl]propanedioate
CID 53381295
2-(2-bromophenyl)-2-ethoxycarbonyl-5-methylhex-4-enoic acid
CID 103975096
ethyl (Z)-2,2,6-trichloro-4-phenylhex-4-enoate
CID 56958103

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3-methylbut-2-enyl)-2-(4-phenyl-4-phenyliminobut-2-ynyl)propanedioate?
The IUPAC name of diethyl 2-(3-methylbut-2-enyl)-2-(4-phenyl-4-phenyliminobut-2-ynyl)propanedioate (CID 132523167) is diethyl 2-(3-methylbut-2-enyl)-2-(4-phenyl-4-phenyliminobut-2-ynyl)propanedioate.
What is the SMILES notation for diethyl 2-(3-methylbut-2-enyl)-2-(4-phenyl-4-phenyliminobut-2-ynyl)propanedioate?
The canonical SMILES for diethyl 2-(3-methylbut-2-enyl)-2-(4-phenyl-4-phenyliminobut-2-ynyl)propanedioate is CCOC(=O)C(CC#C/C(=N\c1ccccc1)c1ccccc1)(CC=C(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-(3-methylbut-2-enyl)-2-(4-phenyl-4-phenyliminobut-2-ynyl)propanedioate?
The InChIKey is CTDDMQYDFBZEPR-XLVZBRSZSA-N. The full InChI is InChI=1S/C28H31NO4/c1-5-32-26(30)28(21-19-22(3)4,27(31)33-6-2)20-13-18-25(23-14-9-7-10-15-23)29-24-16-11-8-12-17-24/h7-12,14-17,19H,5-6,20-21H2,1-4H3/b29-25+.
What are the key properties of diethyl 2-(3-methylbut-2-enyl)-2-(4-phenyl-4-phenyliminobut-2-ynyl)propanedioate?
diethyl 2-(3-methylbut-2-enyl)-2-(4-phenyl-4-phenyliminobut-2-ynyl)propanedioate has a molecular weight of 445.56 g/mol, XLogP of 5.67, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-methylbut-2-enyl)-2-(4-phenyl-4-phenyliminobut-2-ynyl)propanedioate is sourced from PubChem (CID 132523167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).