bis[4-[bis(2-methylpropyl)amino]-1-(4-methylphenyl)-1-phenylbutyl] (Z)-but-2-enedioate

C54H74N2O4 — CID 67913668

IUPACbis[4-[bis(2-methylpropyl)amino]-1-(4-methylphenyl)-1-phenylbutyl] (Z)-but-2-enedioate
SMILESCc1ccc(C(CCCN(CC(C)C)CC(C)C)(OC(=O)/C=C\C(=O)OC(CCCN(CC(C)C)CC(C)C)(c2ccccc2)c2ccc(C)cc2)c2ccccc2)cc1
InChIInChI=1S/C54H74N2O4/c1-41(2)37-55(38-42(3)4)35-17-33-53(47-19-13-11-14-20-47,49-27-23-45(9)24-28-49)59-51(57)31-32-52(58)60-54(48-21-15-12-16-22-48,50-29-25-46(10)26-30-50)34-18-36-56(39-43(5)6)40-44(7)8/h11-16,19-32,41-44H,17-18,33-40H2,1-10H3/b32-31-
InChIKeyCDVQLFHAGMGLRG-MVJHLKBCSA-N
MW815.20 g/mol
LogP11.92
Rot. Bonds24

About bis[4-[bis(2-methylpropyl)amino]-1-(4-methylphenyl)-1-phenylbutyl] (Z)-but-2-enedioate

bis[4-[bis(2-methylpropyl)amino]-1-(4-methylphenyl)-1-phenylbutyl] (Z)-but-2-enedioate (PubChem CID 67913668) has the molecular formula C54H74N2O4 and a molecular weight of 815.20 g/mol. Its IUPAC name is bis[4-[bis(2-methylpropyl)amino]-1-(4-methylphenyl)-1-phenylbutyl] (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis[4-[bis(2-methylpropyl)amino]-1-(4-methylphenyl)-1-phenylbutyl] (Z)-but-2-enedioate
PubChem CID67913668
Molecular FormulaC54H74N2O4
Molecular Weight815.20 g/mol
Exact Mass814.56
IUPAC Namebis[4-[bis(2-methylpropyl)amino]-1-(4-methylphenyl)-1-phenylbutyl] (Z)-but-2-enedioate
SMILESCc1ccc(C(CCCN(CC(C)C)CC(C)C)(OC(=O)/C=C\C(=O)OC(CCCN(CC(C)C)CC(C)C)(c2ccccc2)c2ccc(C)cc2)c2ccccc2)cc1
InChIInChI=1S/C54H74N2O4/c1-41(2)37-55(38-42(3)4)35-17-33-53(47-19-13-11-14-20-47,49-27-23-45(9)24-28-49)59-51(57)31-32-52(58)60-54(48-21-15-12-16-22-48,50-29-25-46(10)26-30-50)34-18-36-56(39-43(5)6)40-44(7)8/h11-16,19-32,41-44H,17-18,33-40H2,1-10H3/b32-31-
InChIKeyCDVQLFHAGMGLRG-MVJHLKBCSA-N
XLogP11.92
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.20
LogP ≤ 511.92
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-[bis(2-methylpropyl)amino]-1-(4-methylphenyl)-1-phenylbutyl] (Z)-but-2-enedioate?
The IUPAC name of bis[4-[bis(2-methylpropyl)amino]-1-(4-methylphenyl)-1-phenylbutyl] (Z)-but-2-enedioate (CID 67913668) is bis[4-[bis(2-methylpropyl)amino]-1-(4-methylphenyl)-1-phenylbutyl] (Z)-but-2-enedioate.
What is the SMILES notation for bis[4-[bis(2-methylpropyl)amino]-1-(4-methylphenyl)-1-phenylbutyl] (Z)-but-2-enedioate?
The canonical SMILES for bis[4-[bis(2-methylpropyl)amino]-1-(4-methylphenyl)-1-phenylbutyl] (Z)-but-2-enedioate is Cc1ccc(C(CCCN(CC(C)C)CC(C)C)(OC(=O)/C=C\C(=O)OC(CCCN(CC(C)C)CC(C)C)(c2ccccc2)c2ccc(C)cc2)c2ccccc2)cc1.
What is the InChIKey of bis[4-[bis(2-methylpropyl)amino]-1-(4-methylphenyl)-1-phenylbutyl] (Z)-but-2-enedioate?
The InChIKey is CDVQLFHAGMGLRG-MVJHLKBCSA-N. The full InChI is InChI=1S/C54H74N2O4/c1-41(2)37-55(38-42(3)4)35-17-33-53(47-19-13-11-14-20-47,49-27-23-45(9)24-28-49)59-51(57)31-32-52(58)60-54(48-21-15-12-16-22-48,50-29-25-46(10)26-30-50)34-18-36-56(39-43(5)6)40-44(7)8/h11-16,19-32,41-44H,17-18,33-40H2,1-10H3/b32-31-.
What are the key properties of bis[4-[bis(2-methylpropyl)amino]-1-(4-methylphenyl)-1-phenylbutyl] (Z)-but-2-enedioate?
bis[4-[bis(2-methylpropyl)amino]-1-(4-methylphenyl)-1-phenylbutyl] (Z)-but-2-enedioate has a molecular weight of 815.20 g/mol, XLogP of 11.92, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[bis(2-methylpropyl)amino]-1-(4-methylphenyl)-1-phenylbutyl] (Z)-but-2-enedioate is sourced from PubChem (CID 67913668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).