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

C38H52Cl2N2O4 — CID 67945536

IUPACbis[4-[1-(4-chlorophenyl)cyclobutyl]-4-(dimethylamino)-2-methylbutan-2-yl] (Z)-but-2-enedioate
SMILESCN(C)C(CC(C)(C)OC(=O)/C=C\C(=O)OC(C)(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C38H52Cl2N2O4/c1-35(2,25-31(41(5)6)37(21-9-22-37)27-11-15-29(39)16-12-27)45-33(43)19-20-34(44)46-36(3,4)26-32(42(7)8)38(23-10-24-38)28-13-17-30(40)18-14-28/h11-20,31-32H,9-10,21-26H2,1-8H3/b20-19-
InChIKeyMXZZUFLVBVNGSJ-VXPUYCOJSA-N
MW671.75 g/mol
LogP8.38
Rot. Bonds14

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

bis[4-[1-(4-chlorophenyl)cyclobutyl]-4-(dimethylamino)-2-methylbutan-2-yl] (Z)-but-2-enedioate (PubChem CID 67945536) has the molecular formula C38H52Cl2N2O4 and a molecular weight of 671.75 g/mol. Its IUPAC name is bis[4-[1-(4-chlorophenyl)cyclobutyl]-4-(dimethylamino)-2-methylbutan-2-yl] (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis[4-[1-(4-chlorophenyl)cyclobutyl]-4-(dimethylamino)-2-methylbutan-2-yl] (Z)-but-2-enedioate
PubChem CID67945536
Molecular FormulaC38H52Cl2N2O4
Molecular Weight671.75 g/mol
Exact Mass670.33
IUPAC Namebis[4-[1-(4-chlorophenyl)cyclobutyl]-4-(dimethylamino)-2-methylbutan-2-yl] (Z)-but-2-enedioate
SMILESCN(C)C(CC(C)(C)OC(=O)/C=C\C(=O)OC(C)(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C38H52Cl2N2O4/c1-35(2,25-31(41(5)6)37(21-9-22-37)27-11-15-29(39)16-12-27)45-33(43)19-20-34(44)46-36(3,4)26-32(42(7)8)38(23-10-24-38)28-13-17-30(40)18-14-28/h11-20,31-32H,9-10,21-26H2,1-8H3/b20-19-
InChIKeyMXZZUFLVBVNGSJ-VXPUYCOJSA-N
XLogP8.38
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.75
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[4-[1-(4-chlorophenyl)cyclobutyl]-4-(dimethylamino)-2-methylbutan-2-yl] (Z)-but-2-enedioate?
The IUPAC name of bis[4-[1-(4-chlorophenyl)cyclobutyl]-4-(dimethylamino)-2-methylbutan-2-yl] (Z)-but-2-enedioate (CID 67945536) is bis[4-[1-(4-chlorophenyl)cyclobutyl]-4-(dimethylamino)-2-methylbutan-2-yl] (Z)-but-2-enedioate.
What is the SMILES notation for bis[4-[1-(4-chlorophenyl)cyclobutyl]-4-(dimethylamino)-2-methylbutan-2-yl] (Z)-but-2-enedioate?
The canonical SMILES for bis[4-[1-(4-chlorophenyl)cyclobutyl]-4-(dimethylamino)-2-methylbutan-2-yl] (Z)-but-2-enedioate is CN(C)C(CC(C)(C)OC(=O)/C=C\C(=O)OC(C)(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1)C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of bis[4-[1-(4-chlorophenyl)cyclobutyl]-4-(dimethylamino)-2-methylbutan-2-yl] (Z)-but-2-enedioate?
The InChIKey is MXZZUFLVBVNGSJ-VXPUYCOJSA-N. The full InChI is InChI=1S/C38H52Cl2N2O4/c1-35(2,25-31(41(5)6)37(21-9-22-37)27-11-15-29(39)16-12-27)45-33(43)19-20-34(44)46-36(3,4)26-32(42(7)8)38(23-10-24-38)28-13-17-30(40)18-14-28/h11-20,31-32H,9-10,21-26H2,1-8H3/b20-19-.
What are the key properties of bis[4-[1-(4-chlorophenyl)cyclobutyl]-4-(dimethylamino)-2-methylbutan-2-yl] (Z)-but-2-enedioate?
bis[4-[1-(4-chlorophenyl)cyclobutyl]-4-(dimethylamino)-2-methylbutan-2-yl] (Z)-but-2-enedioate has a molecular weight of 671.75 g/mol, XLogP of 8.38, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[1-(4-chlorophenyl)cyclobutyl]-4-(dimethylamino)-2-methylbutan-2-yl] (Z)-but-2-enedioate is sourced from PubChem (CID 67945536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).