ethyl 2-[4-benzyl-2-[6-[[4-benzyl-3-(2-ethoxy-2-oxoethyl)-5-oxofuran-2-ylidene]amino]hexylimino]-5-oxofuran-3-yl]acetate

C36H40N2O8 — CID 166163586

IUPACethyl 2-[4-benzyl-2-[6-[[4-benzyl-3-(2-ethoxy-2-oxoethyl)-5-oxofuran-2-ylidene]amino]hexylimino]-5-oxofuran-3-yl]acetate
SMILESCCOC(=O)CC1=C(Cc2ccccc2)C(=O)O/C1=N\CCCCCC/N=C1\OC(=O)C(Cc2ccccc2)=C1CC(=O)OCC
InChIInChI=1S/C36H40N2O8/c1-3-43-31(39)23-27-29(21-25-15-9-7-10-16-25)35(41)45-33(27)37-19-13-5-6-14-20-38-34-28(24-32(40)44-4-2)30(36(42)46-34)22-26-17-11-8-12-18-26/h7-12,15-18H,3-6,13-14,19-24H2,1-2H3/b37-33-,38-34-
InChIKeyJESADCXDGAOEPC-ZHTVLWRQSA-N
MW628.72 g/mol
LogP5.44
Rot. Bonds17

About ethyl 2-[4-benzyl-2-[6-[[4-benzyl-3-(2-ethoxy-2-oxoethyl)-5-oxofuran-2-ylidene]amino]hexylimino]-5-oxofuran-3-yl]acetate

ethyl 2-[4-benzyl-2-[6-[[4-benzyl-3-(2-ethoxy-2-oxoethyl)-5-oxofuran-2-ylidene]amino]hexylimino]-5-oxofuran-3-yl]acetate (PubChem CID 166163586) has the molecular formula C36H40N2O8 and a molecular weight of 628.72 g/mol. Its IUPAC name is ethyl 2-[4-benzyl-2-[6-[[4-benzyl-3-(2-ethoxy-2-oxoethyl)-5-oxofuran-2-ylidene]amino]hexylimino]-5-oxofuran-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-benzyl-2-[6-[[4-benzyl-3-(2-ethoxy-2-oxoethyl)-5-oxofuran-2-ylidene]amino]hexylimino]-5-oxofuran-3-yl]acetate
PubChem CID166163586
Molecular FormulaC36H40N2O8
Molecular Weight628.72 g/mol
Exact Mass628.28
IUPAC Nameethyl 2-[4-benzyl-2-[6-[[4-benzyl-3-(2-ethoxy-2-oxoethyl)-5-oxofuran-2-ylidene]amino]hexylimino]-5-oxofuran-3-yl]acetate
SMILESCCOC(=O)CC1=C(Cc2ccccc2)C(=O)O/C1=N\CCCCCC/N=C1\OC(=O)C(Cc2ccccc2)=C1CC(=O)OCC
InChIInChI=1S/C36H40N2O8/c1-3-43-31(39)23-27-29(21-25-15-9-7-10-16-25)35(41)45-33(27)37-19-13-5-6-14-20-38-34-28(24-32(40)44-4-2)30(36(42)46-34)22-26-17-11-8-12-18-26/h7-12,15-18H,3-6,13-14,19-24H2,1-2H3/b37-33-,38-34-
InChIKeyJESADCXDGAOEPC-ZHTVLWRQSA-N
XLogP5.44
TPSA129.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.72
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl 2-[4-benzyl-2-[6-[[4-benzyl-3-(2-ethoxy-2-oxoethyl)-5-oxofuran-2-ylidene]amino]hexylimino]-5-oxofuran-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-benzyl-2-[6-[[4-benzyl-3-(2-ethoxy-2-oxoethyl)-5-oxofuran-2-ylidene]amino]hexylimino]-5-oxofuran-3-yl]acetate?
The IUPAC name of ethyl 2-[4-benzyl-2-[6-[[4-benzyl-3-(2-ethoxy-2-oxoethyl)-5-oxofuran-2-ylidene]amino]hexylimino]-5-oxofuran-3-yl]acetate (CID 166163586) is ethyl 2-[4-benzyl-2-[6-[[4-benzyl-3-(2-ethoxy-2-oxoethyl)-5-oxofuran-2-ylidene]amino]hexylimino]-5-oxofuran-3-yl]acetate.
What is the SMILES notation for ethyl 2-[4-benzyl-2-[6-[[4-benzyl-3-(2-ethoxy-2-oxoethyl)-5-oxofuran-2-ylidene]amino]hexylimino]-5-oxofuran-3-yl]acetate?
The canonical SMILES for ethyl 2-[4-benzyl-2-[6-[[4-benzyl-3-(2-ethoxy-2-oxoethyl)-5-oxofuran-2-ylidene]amino]hexylimino]-5-oxofuran-3-yl]acetate is CCOC(=O)CC1=C(Cc2ccccc2)C(=O)O/C1=N\CCCCCC/N=C1\OC(=O)C(Cc2ccccc2)=C1CC(=O)OCC.
What is the InChIKey of ethyl 2-[4-benzyl-2-[6-[[4-benzyl-3-(2-ethoxy-2-oxoethyl)-5-oxofuran-2-ylidene]amino]hexylimino]-5-oxofuran-3-yl]acetate?
The InChIKey is JESADCXDGAOEPC-ZHTVLWRQSA-N. The full InChI is InChI=1S/C36H40N2O8/c1-3-43-31(39)23-27-29(21-25-15-9-7-10-16-25)35(41)45-33(27)37-19-13-5-6-14-20-38-34-28(24-32(40)44-4-2)30(36(42)46-34)22-26-17-11-8-12-18-26/h7-12,15-18H,3-6,13-14,19-24H2,1-2H3/b37-33-,38-34-.
What are the key properties of ethyl 2-[4-benzyl-2-[6-[[4-benzyl-3-(2-ethoxy-2-oxoethyl)-5-oxofuran-2-ylidene]amino]hexylimino]-5-oxofuran-3-yl]acetate?
ethyl 2-[4-benzyl-2-[6-[[4-benzyl-3-(2-ethoxy-2-oxoethyl)-5-oxofuran-2-ylidene]amino]hexylimino]-5-oxofuran-3-yl]acetate has a molecular weight of 628.72 g/mol, XLogP of 5.44, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-benzyl-2-[6-[[4-benzyl-3-(2-ethoxy-2-oxoethyl)-5-oxofuran-2-ylidene]amino]hexylimino]-5-oxofuran-3-yl]acetate is sourced from PubChem (CID 166163586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).