bis[1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)-3-ethylpentan-3-yl] (Z)-but-2-enedioate

C42H60Cl2N2O4 — CID 67945557

IUPACbis[1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)-3-ethylpentan-3-yl] (Z)-but-2-enedioate
SMILESCCC(CC)(CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1)OC(=O)/C=C\C(=O)OC(CC)(CC)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C42H60Cl2N2O4/c1-9-39(10-2,29-35(45(5)6)41(25-13-26-41)31-15-19-33(43)20-16-31)49-37(47)23-24-38(48)50-40(11-3,12-4)30-36(46(7)8)42(27-14-28-42)32-17-21-34(44)22-18-32/h15-24,35-36H,9-14,25-30H2,1-8H3/b24-23-
InChIKeyBZPMLGJAKCHLMG-VHXPQNKSSA-N
MW727.86 g/mol
LogP9.94
Rot. Bonds18

About bis[1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)-3-ethylpentan-3-yl] (Z)-but-2-enedioate

bis[1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)-3-ethylpentan-3-yl] (Z)-but-2-enedioate (PubChem CID 67945557) has the molecular formula C42H60Cl2N2O4 and a molecular weight of 727.86 g/mol. Its IUPAC name is bis[1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)-3-ethylpentan-3-yl] (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis[1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)-3-ethylpentan-3-yl] (Z)-but-2-enedioate
PubChem CID67945557
Molecular FormulaC42H60Cl2N2O4
Molecular Weight727.86 g/mol
Exact Mass726.39
IUPAC Namebis[1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)-3-ethylpentan-3-yl] (Z)-but-2-enedioate
SMILESCCC(CC)(CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1)OC(=O)/C=C\C(=O)OC(CC)(CC)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C42H60Cl2N2O4/c1-9-39(10-2,29-35(45(5)6)41(25-13-26-41)31-15-19-33(43)20-16-31)49-37(47)23-24-38(48)50-40(11-3,12-4)30-36(46(7)8)42(27-14-28-42)32-17-21-34(44)22-18-32/h15-24,35-36H,9-14,25-30H2,1-8H3/b24-23-
InChIKeyBZPMLGJAKCHLMG-VHXPQNKSSA-N
XLogP9.94
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.86
LogP ≤ 59.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze bis[1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)-3-ethylpentan-3-yl] (Z)-but-2-enedioate with MolForge

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Related Compounds

4-[4-[1-(4-Chlorophenyl)cyclobutyl]-4-(dimethylamino)-2-methylbutan-2-yl]oxy-4-oxobut-2-enoic acid
CID 54382694
4-[1-[1-(4-Chlorophenyl)cyclobutyl]-1-(dimethylamino)-3-ethylpentan-3-yl]oxy-4-oxobut-2-enoic acid
CID 54463553
bis[5-amino-5-[1-(4-chlorophenyl)cyclobutyl]pentyl] (Z)-but-2-enedioate
CID 67945501
bis[1-amino-1-[1-(4-chlorophenyl)cyclobutyl]-3-methylpentan-3-yl] (Z)-but-2-enedioate
CID 67945527
(Z)-but-2-enedioic acid;4-[1-(4-chlorophenyl)cyclobutyl]-4-(dimethylamino)-2-methylbutan-2-ol
CID 67945534
bis[4-[1-(4-chlorophenyl)cyclobutyl]-4-(dimethylamino)-2-methylbutan-2-yl] (Z)-but-2-enedioate
CID 67945536
But-2-enedioic acid;4-[1-(4-chlorophenyl)cyclobutyl]-4-(dimethylamino)-2-methylbutan-2-ol
CID 67945538
bis[4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-yl] (Z)-but-2-enedioate
CID 67945542
(Z)-but-2-enedioic acid;1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)-3-ethylpentan-3-ol
CID 67945554
But-2-enedioic acid;1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)-3-ethylpentan-3-ol
CID 67945558
(Z)-but-2-enedioic acid;(E)-but-2-enedioic acid;bis(1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine)
CID 68752103
bis[1-[1-(4-chlorophenyl)cyclobutyl]-4-ethoxy-1-(methylamino)butyl] (Z)-but-2-enedioate
CID 70373982

Frequently Asked Questions

What is the IUPAC name of bis[1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)-3-ethylpentan-3-yl] (Z)-but-2-enedioate?
The IUPAC name of bis[1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)-3-ethylpentan-3-yl] (Z)-but-2-enedioate (CID 67945557) is bis[1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)-3-ethylpentan-3-yl] (Z)-but-2-enedioate.
What is the SMILES notation for bis[1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)-3-ethylpentan-3-yl] (Z)-but-2-enedioate?
The canonical SMILES for bis[1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)-3-ethylpentan-3-yl] (Z)-but-2-enedioate is CCC(CC)(CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1)OC(=O)/C=C\C(=O)OC(CC)(CC)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of bis[1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)-3-ethylpentan-3-yl] (Z)-but-2-enedioate?
The InChIKey is BZPMLGJAKCHLMG-VHXPQNKSSA-N. The full InChI is InChI=1S/C42H60Cl2N2O4/c1-9-39(10-2,29-35(45(5)6)41(25-13-26-41)31-15-19-33(43)20-16-31)49-37(47)23-24-38(48)50-40(11-3,12-4)30-36(46(7)8)42(27-14-28-42)32-17-21-34(44)22-18-32/h15-24,35-36H,9-14,25-30H2,1-8H3/b24-23-.
What are the key properties of bis[1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)-3-ethylpentan-3-yl] (Z)-but-2-enedioate?
bis[1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)-3-ethylpentan-3-yl] (Z)-but-2-enedioate has a molecular weight of 727.86 g/mol, XLogP of 9.94, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)-3-ethylpentan-3-yl] (Z)-but-2-enedioate is sourced from PubChem (CID 67945557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).