diethyl 2-(benzhydrylideneamino)pentanedioate

C22H25NO4 — CID 13145440

IUPACdiethyl 2-(benzhydrylideneamino)pentanedioate
SMILESCCOC(=O)CCC(N=C(c1ccccc1)c1ccccc1)C(=O)OCC
InChIInChI=1S/C22H25NO4/c1-3-26-20(24)16-15-19(22(25)27-4-2)23-21(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3
InChIKeyGXLWIGXVDAJHKX-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.80
Rot. Bonds9

About diethyl 2-(benzhydrylideneamino)pentanedioate

diethyl 2-(benzhydrylideneamino)pentanedioate (PubChem CID 13145440) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is diethyl 2-(benzhydrylideneamino)pentanedioate.

Molecular Properties

Compound Namediethyl 2-(benzhydrylideneamino)pentanedioate
PubChem CID13145440
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Namediethyl 2-(benzhydrylideneamino)pentanedioate
SMILESCCOC(=O)CCC(N=C(c1ccccc1)c1ccccc1)C(=O)OCC
InChIInChI=1S/C22H25NO4/c1-3-26-20(24)16-15-19(22(25)27-4-2)23-21(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3
InChIKeyGXLWIGXVDAJHKX-UHFFFAOYSA-N
XLogP3.80
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(benzhydrylideneamino)pentanedioate?
The IUPAC name of diethyl 2-(benzhydrylideneamino)pentanedioate (CID 13145440) is diethyl 2-(benzhydrylideneamino)pentanedioate.
What is the SMILES notation for diethyl 2-(benzhydrylideneamino)pentanedioate?
The canonical SMILES for diethyl 2-(benzhydrylideneamino)pentanedioate is CCOC(=O)CCC(N=C(c1ccccc1)c1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl 2-(benzhydrylideneamino)pentanedioate?
The InChIKey is GXLWIGXVDAJHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c1-3-26-20(24)16-15-19(22(25)27-4-2)23-21(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3.
What are the key properties of diethyl 2-(benzhydrylideneamino)pentanedioate?
diethyl 2-(benzhydrylideneamino)pentanedioate has a molecular weight of 367.45 g/mol, XLogP of 3.80, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(benzhydrylideneamino)pentanedioate is sourced from PubChem (CID 13145440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).