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

C38H52Cl2N2O6 — CID 70373982

IUPACbis[1-[1-(4-chlorophenyl)cyclobutyl]-4-ethoxy-1-(methylamino)butyl] (Z)-but-2-enedioate
SMILESCCOCCCC(NC)(OC(=O)/C=C\C(=O)OC(CCCOCC)(NC)C1(c2ccc(Cl)cc2)CCC1)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C38H52Cl2N2O6/c1-5-45-27-9-25-37(41-3,35(21-7-22-35)29-11-15-31(39)16-12-29)47-33(43)19-20-34(44)48-38(42-4,26-10-28-46-6-2)36(23-8-24-36)30-13-17-32(40)18-14-30/h11-20,41-42H,5-10,21-28H2,1-4H3/b20-19-
InChIKeyYNHSQMQQFKIDKI-VXPUYCOJSA-N
MW703.75 g/mol
LogP7.64
Rot. Bonds20

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

bis[1-[1-(4-chlorophenyl)cyclobutyl]-4-ethoxy-1-(methylamino)butyl] (Z)-but-2-enedioate (PubChem CID 70373982) has the molecular formula C38H52Cl2N2O6 and a molecular weight of 703.75 g/mol. Its IUPAC name is bis[1-[1-(4-chlorophenyl)cyclobutyl]-4-ethoxy-1-(methylamino)butyl] (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis[1-[1-(4-chlorophenyl)cyclobutyl]-4-ethoxy-1-(methylamino)butyl] (Z)-but-2-enedioate
PubChem CID70373982
Molecular FormulaC38H52Cl2N2O6
Molecular Weight703.75 g/mol
Exact Mass702.32
IUPAC Namebis[1-[1-(4-chlorophenyl)cyclobutyl]-4-ethoxy-1-(methylamino)butyl] (Z)-but-2-enedioate
SMILESCCOCCCC(NC)(OC(=O)/C=C\C(=O)OC(CCCOCC)(NC)C1(c2ccc(Cl)cc2)CCC1)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C38H52Cl2N2O6/c1-5-45-27-9-25-37(41-3,35(21-7-22-35)29-11-15-31(39)16-12-29)47-33(43)19-20-34(44)48-38(42-4,26-10-28-46-6-2)36(23-8-24-36)30-13-17-32(40)18-14-30/h11-20,41-42H,5-10,21-28H2,1-4H3/b20-19-
InChIKeyYNHSQMQQFKIDKI-VXPUYCOJSA-N
XLogP7.64
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.75
LogP ≤ 57.64
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'}

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Frequently Asked Questions

What is the IUPAC name of bis[1-[1-(4-chlorophenyl)cyclobutyl]-4-ethoxy-1-(methylamino)butyl] (Z)-but-2-enedioate?
The IUPAC name of bis[1-[1-(4-chlorophenyl)cyclobutyl]-4-ethoxy-1-(methylamino)butyl] (Z)-but-2-enedioate (CID 70373982) is bis[1-[1-(4-chlorophenyl)cyclobutyl]-4-ethoxy-1-(methylamino)butyl] (Z)-but-2-enedioate.
What is the SMILES notation for bis[1-[1-(4-chlorophenyl)cyclobutyl]-4-ethoxy-1-(methylamino)butyl] (Z)-but-2-enedioate?
The canonical SMILES for bis[1-[1-(4-chlorophenyl)cyclobutyl]-4-ethoxy-1-(methylamino)butyl] (Z)-but-2-enedioate is CCOCCCC(NC)(OC(=O)/C=C\C(=O)OC(CCCOCC)(NC)C1(c2ccc(Cl)cc2)CCC1)C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of bis[1-[1-(4-chlorophenyl)cyclobutyl]-4-ethoxy-1-(methylamino)butyl] (Z)-but-2-enedioate?
The InChIKey is YNHSQMQQFKIDKI-VXPUYCOJSA-N. The full InChI is InChI=1S/C38H52Cl2N2O6/c1-5-45-27-9-25-37(41-3,35(21-7-22-35)29-11-15-31(39)16-12-29)47-33(43)19-20-34(44)48-38(42-4,26-10-28-46-6-2)36(23-8-24-36)30-13-17-32(40)18-14-30/h11-20,41-42H,5-10,21-28H2,1-4H3/b20-19-.
What are the key properties of bis[1-[1-(4-chlorophenyl)cyclobutyl]-4-ethoxy-1-(methylamino)butyl] (Z)-but-2-enedioate?
bis[1-[1-(4-chlorophenyl)cyclobutyl]-4-ethoxy-1-(methylamino)butyl] (Z)-but-2-enedioate has a molecular weight of 703.75 g/mol, XLogP of 7.64, 20 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]-4-ethoxy-1-(methylamino)butyl] (Z)-but-2-enedioate is sourced from PubChem (CID 70373982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).