1-O-tert-butyl 5-O-methyl 2-(benzhydrylideneamino)pent-2-enedioate

C23H25NO4 — CID 85432705

IUPAC1-O-tert-butyl 5-O-methyl 2-(benzhydrylideneamino)pent-2-enedioate
SMILESCOC(=O)CC=C(N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H25NO4/c1-23(2,3)28-22(26)19(15-16-20(25)27-4)24-21(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-15H,16H2,1-4H3
InChIKeyGVNRWHNLXOCSAN-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.31
Rot. Bonds6

About 1-O-tert-butyl 5-O-methyl 2-(benzhydrylideneamino)pent-2-enedioate

1-O-tert-butyl 5-O-methyl 2-(benzhydrylideneamino)pent-2-enedioate (PubChem CID 85432705) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-methyl 2-(benzhydrylideneamino)pent-2-enedioate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-methyl 2-(benzhydrylideneamino)pent-2-enedioate
PubChem CID85432705
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Name1-O-tert-butyl 5-O-methyl 2-(benzhydrylideneamino)pent-2-enedioate
SMILESCOC(=O)CC=C(N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H25NO4/c1-23(2,3)28-22(26)19(15-16-20(25)27-4)24-21(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-15H,16H2,1-4H3
InChIKeyGVNRWHNLXOCSAN-UHFFFAOYSA-N
XLogP4.31
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.31
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
(E)-4-(benzhydrylideneamino)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enoic acid
CID 175701852
tert-butyl 2-(benzhydrylideneamino)-2-oxoacetate
CID 11088166
propan-2-yl (E)-2-(benzhydrylideneamino)-5-oxo-5-phenylpent-2-enoate
CID 102411256
5-O-ethyl 1-O-methyl (E)-2-(benzhydrylideneamino)-4,4-dimethylpent-2-enedioate
CID 177399381
methyl (E)-3-phenylpent-3-enoate
CID 10012736
tert-butyl 3-(4-methoxy-4-oxobut-1-enyl)benzoate
CID 170501800
5-O-tert-butyl 1-O-methyl 4-(benzhydrylideneamino)-2-methylpentanedioate
CID 73300495
tert-butyl (E)-2-hydroxy-4-phenylbut-2-enoate
CID 70989975
methyl (E)-4-[[imidazol-1-yl(phenyl)methylidene]amino]pent-3-enoate
CID 10493236
(Z)-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxo-2-phenylprop-1-en-1-olate
CID 134125128
tert-butyl 4-oxo-4-phenylbutanoate
CID 11746573

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-methyl 2-(benzhydrylideneamino)pent-2-enedioate?
The IUPAC name of 1-O-tert-butyl 5-O-methyl 2-(benzhydrylideneamino)pent-2-enedioate (CID 85432705) is 1-O-tert-butyl 5-O-methyl 2-(benzhydrylideneamino)pent-2-enedioate.
What is the SMILES notation for 1-O-tert-butyl 5-O-methyl 2-(benzhydrylideneamino)pent-2-enedioate?
The canonical SMILES for 1-O-tert-butyl 5-O-methyl 2-(benzhydrylideneamino)pent-2-enedioate is COC(=O)CC=C(N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 5-O-methyl 2-(benzhydrylideneamino)pent-2-enedioate?
The InChIKey is GVNRWHNLXOCSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4/c1-23(2,3)28-22(26)19(15-16-20(25)27-4)24-21(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-15H,16H2,1-4H3.
What are the key properties of 1-O-tert-butyl 5-O-methyl 2-(benzhydrylideneamino)pent-2-enedioate?
1-O-tert-butyl 5-O-methyl 2-(benzhydrylideneamino)pent-2-enedioate has a molecular weight of 379.46 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-methyl 2-(benzhydrylideneamino)pent-2-enedioate is sourced from PubChem (CID 85432705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).