bis[1-[1-(4-chlorophenyl)cyclobutyl]-5-ethoxy-1-(methylamino)pentyl] (Z)-but-2-enedioate

C40H56Cl2N2O6 — CID 67945607

IUPACbis[1-[1-(4-chlorophenyl)cyclobutyl]-5-ethoxy-1-(methylamino)pentyl] (Z)-but-2-enedioate
SMILESCCOCCCCC(NC)(OC(=O)/C=C\C(=O)OC(CCCCOCC)(NC)C1(c2ccc(Cl)cc2)CCC1)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C40H56Cl2N2O6/c1-5-47-29-9-7-27-39(43-3,37(23-11-24-37)31-13-17-33(41)18-14-31)49-35(45)21-22-36(46)50-40(44-4,28-8-10-30-48-6-2)38(25-12-26-38)32-15-19-34(42)20-16-32/h13-22,43-44H,5-12,23-30H2,1-4H3/b22-21-
InChIKeyVGXZULUCXWLIRZ-DQRAZIAOSA-N
MW731.80 g/mol
LogP8.42
Rot. Bonds22

About bis[1-[1-(4-chlorophenyl)cyclobutyl]-5-ethoxy-1-(methylamino)pentyl] (Z)-but-2-enedioate

bis[1-[1-(4-chlorophenyl)cyclobutyl]-5-ethoxy-1-(methylamino)pentyl] (Z)-but-2-enedioate (PubChem CID 67945607) has the molecular formula C40H56Cl2N2O6 and a molecular weight of 731.80 g/mol. Its IUPAC name is bis[1-[1-(4-chlorophenyl)cyclobutyl]-5-ethoxy-1-(methylamino)pentyl] (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis[1-[1-(4-chlorophenyl)cyclobutyl]-5-ethoxy-1-(methylamino)pentyl] (Z)-but-2-enedioate
PubChem CID67945607
Molecular FormulaC40H56Cl2N2O6
Molecular Weight731.80 g/mol
Exact Mass730.35
IUPAC Namebis[1-[1-(4-chlorophenyl)cyclobutyl]-5-ethoxy-1-(methylamino)pentyl] (Z)-but-2-enedioate
SMILESCCOCCCCC(NC)(OC(=O)/C=C\C(=O)OC(CCCCOCC)(NC)C1(c2ccc(Cl)cc2)CCC1)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C40H56Cl2N2O6/c1-5-47-29-9-7-27-39(43-3,37(23-11-24-37)31-13-17-33(41)18-14-31)49-35(45)21-22-36(46)50-40(44-4,28-8-10-30-48-6-2)38(25-12-26-38)32-15-19-34(42)20-16-32/h13-22,43-44H,5-12,23-30H2,1-4H3/b22-21-
InChIKeyVGXZULUCXWLIRZ-DQRAZIAOSA-N
XLogP8.42
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.80
LogP ≤ 58.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze bis[1-[1-(4-chlorophenyl)cyclobutyl]-5-ethoxy-1-(methylamino)pentyl] (Z)-but-2-enedioate 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 bis[1-[1-(4-chlorophenyl)cyclobutyl]-5-ethoxy-1-(methylamino)pentyl] (Z)-but-2-enedioate?
The IUPAC name of bis[1-[1-(4-chlorophenyl)cyclobutyl]-5-ethoxy-1-(methylamino)pentyl] (Z)-but-2-enedioate (CID 67945607) is bis[1-[1-(4-chlorophenyl)cyclobutyl]-5-ethoxy-1-(methylamino)pentyl] (Z)-but-2-enedioate.
What is the SMILES notation for bis[1-[1-(4-chlorophenyl)cyclobutyl]-5-ethoxy-1-(methylamino)pentyl] (Z)-but-2-enedioate?
The canonical SMILES for bis[1-[1-(4-chlorophenyl)cyclobutyl]-5-ethoxy-1-(methylamino)pentyl] (Z)-but-2-enedioate is CCOCCCCC(NC)(OC(=O)/C=C\C(=O)OC(CCCCOCC)(NC)C1(c2ccc(Cl)cc2)CCC1)C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of bis[1-[1-(4-chlorophenyl)cyclobutyl]-5-ethoxy-1-(methylamino)pentyl] (Z)-but-2-enedioate?
The InChIKey is VGXZULUCXWLIRZ-DQRAZIAOSA-N. The full InChI is InChI=1S/C40H56Cl2N2O6/c1-5-47-29-9-7-27-39(43-3,37(23-11-24-37)31-13-17-33(41)18-14-31)49-35(45)21-22-36(46)50-40(44-4,28-8-10-30-48-6-2)38(25-12-26-38)32-15-19-34(42)20-16-32/h13-22,43-44H,5-12,23-30H2,1-4H3/b22-21-.
What are the key properties of bis[1-[1-(4-chlorophenyl)cyclobutyl]-5-ethoxy-1-(methylamino)pentyl] (Z)-but-2-enedioate?
bis[1-[1-(4-chlorophenyl)cyclobutyl]-5-ethoxy-1-(methylamino)pentyl] (Z)-but-2-enedioate has a molecular weight of 731.80 g/mol, XLogP of 8.42, 22 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-[1-(4-chlorophenyl)cyclobutyl]-5-ethoxy-1-(methylamino)pentyl] (Z)-but-2-enedioate is sourced from PubChem (CID 67945607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).