2-[(2-methylpropan-2-yl)oxy]ethyl 3-[4-(N-[4-[4-[4-(4,4-dimethyl-3-oxohexyl)-N-(3,4-dimethylphenyl)anilino]-3-methylphenyl]-2-methylphenyl]-3,4-dimethylanilino)phenyl]propanoate

C59H70N2O4 — CID 71158665

IUPAC2-[(2-methylpropan-2-yl)oxy]ethyl 3-[4-(N-[4-[4-[4-(4,4-dimethyl-3-oxohexyl)-N-(3,4-dimethylphenyl)anilino]-3-methylphenyl]-2-methylphenyl]-3,4-dimethylanilino)phenyl]propanoate
SMILESCCC(C)(C)C(=O)CCc1ccc(N(c2ccc(C)c(C)c2)c2ccc(-c3ccc(N(c4ccc(CCC(=O)OCCOC(C)(C)C)cc4)c4ccc(C)c(C)c4)c(C)c3)cc2C)cc1
InChIInChI=1S/C59H70N2O4/c1-13-59(11,12)56(62)32-20-46-16-26-50(27-17-46)60(52-24-14-40(2)42(4)38-52)54-30-22-48(36-44(54)6)49-23-31-55(45(7)37-49)61(53-25-15-41(3)43(5)39-53)51-28-18-47(19-29-51)21-33-57(63)64-34-35-65-58(8,9)10/h14-19,22-31,36-39H,13,20-21,32-35H2,1-12H3
InChIKeyZWZZDJKMLBILKI-UHFFFAOYSA-N
MW871.22 g/mol
LogP15.37
Rot. Bonds18

About 2-[(2-methylpropan-2-yl)oxy]ethyl 3-[4-(N-[4-[4-[4-(4,4-dimethyl-3-oxohexyl)-N-(3,4-dimethylphenyl)anilino]-3-methylphenyl]-2-methylphenyl]-3,4-dimethylanilino)phenyl]propanoate

2-[(2-methylpropan-2-yl)oxy]ethyl 3-[4-(N-[4-[4-[4-(4,4-dimethyl-3-oxohexyl)-N-(3,4-dimethylphenyl)anilino]-3-methylphenyl]-2-methylphenyl]-3,4-dimethylanilino)phenyl]propanoate (PubChem CID 71158665) has the molecular formula C59H70N2O4 and a molecular weight of 871.22 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxy]ethyl 3-[4-(N-[4-[4-[4-(4,4-dimethyl-3-oxohexyl)-N-(3,4-dimethylphenyl)anilino]-3-methylphenyl]-2-methylphenyl]-3,4-dimethylanilino)phenyl]propanoate.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxy]ethyl 3-[4-(N-[4-[4-[4-(4,4-dimethyl-3-oxohexyl)-N-(3,4-dimethylphenyl)anilino]-3-methylphenyl]-2-methylphenyl]-3,4-dimethylanilino)phenyl]propanoate
PubChem CID71158665
Molecular FormulaC59H70N2O4
Molecular Weight871.22 g/mol
Exact Mass870.53
IUPAC Name2-[(2-methylpropan-2-yl)oxy]ethyl 3-[4-(N-[4-[4-[4-(4,4-dimethyl-3-oxohexyl)-N-(3,4-dimethylphenyl)anilino]-3-methylphenyl]-2-methylphenyl]-3,4-dimethylanilino)phenyl]propanoate
SMILESCCC(C)(C)C(=O)CCc1ccc(N(c2ccc(C)c(C)c2)c2ccc(-c3ccc(N(c4ccc(CCC(=O)OCCOC(C)(C)C)cc4)c4ccc(C)c(C)c4)c(C)c3)cc2C)cc1
InChIInChI=1S/C59H70N2O4/c1-13-59(11,12)56(62)32-20-46-16-26-50(27-17-46)60(52-24-14-40(2)42(4)38-52)54-30-22-48(36-44(54)6)49-23-31-55(45(7)37-49)61(53-25-15-41(3)43(5)39-53)51-28-18-47(19-29-51)21-33-57(63)64-34-35-65-58(8,9)10/h14-19,22-31,36-39H,13,20-21,32-35H2,1-12H3
InChIKeyZWZZDJKMLBILKI-UHFFFAOYSA-N
XLogP15.37
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.22
LogP ≤ 515.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(2-methylpropan-2-yl)oxy]ethyl 3-[4-(N-[4-[4-[4-(4,4-dimethyl-3-oxohexyl)-N-(3,4-dimethylphenyl)anilino]-3-methylphenyl]-2-methylphenyl]-3,4-dimethylanilino)phenyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxy]ethyl 3-[4-(N-[4-[4-[4-(4,4-dimethyl-3-oxohexyl)-N-(3,4-dimethylphenyl)anilino]-3-methylphenyl]-2-methylphenyl]-3,4-dimethylanilino)phenyl]propanoate?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxy]ethyl 3-[4-(N-[4-[4-[4-(4,4-dimethyl-3-oxohexyl)-N-(3,4-dimethylphenyl)anilino]-3-methylphenyl]-2-methylphenyl]-3,4-dimethylanilino)phenyl]propanoate (CID 71158665) is 2-[(2-methylpropan-2-yl)oxy]ethyl 3-[4-(N-[4-[4-[4-(4,4-dimethyl-3-oxohexyl)-N-(3,4-dimethylphenyl)anilino]-3-methylphenyl]-2-methylphenyl]-3,4-dimethylanilino)phenyl]propanoate.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxy]ethyl 3-[4-(N-[4-[4-[4-(4,4-dimethyl-3-oxohexyl)-N-(3,4-dimethylphenyl)anilino]-3-methylphenyl]-2-methylphenyl]-3,4-dimethylanilino)phenyl]propanoate?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxy]ethyl 3-[4-(N-[4-[4-[4-(4,4-dimethyl-3-oxohexyl)-N-(3,4-dimethylphenyl)anilino]-3-methylphenyl]-2-methylphenyl]-3,4-dimethylanilino)phenyl]propanoate is CCC(C)(C)C(=O)CCc1ccc(N(c2ccc(C)c(C)c2)c2ccc(-c3ccc(N(c4ccc(CCC(=O)OCCOC(C)(C)C)cc4)c4ccc(C)c(C)c4)c(C)c3)cc2C)cc1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxy]ethyl 3-[4-(N-[4-[4-[4-(4,4-dimethyl-3-oxohexyl)-N-(3,4-dimethylphenyl)anilino]-3-methylphenyl]-2-methylphenyl]-3,4-dimethylanilino)phenyl]propanoate?
The InChIKey is ZWZZDJKMLBILKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H70N2O4/c1-13-59(11,12)56(62)32-20-46-16-26-50(27-17-46)60(52-24-14-40(2)42(4)38-52)54-30-22-48(36-44(54)6)49-23-31-55(45(7)37-49)61(53-25-15-41(3)43(5)39-53)51-28-18-47(19-29-51)21-33-57(63)64-34-35-65-58(8,9)10/h14-19,22-31,36-39H,13,20-21,32-35H2,1-12H3.
What are the key properties of 2-[(2-methylpropan-2-yl)oxy]ethyl 3-[4-(N-[4-[4-[4-(4,4-dimethyl-3-oxohexyl)-N-(3,4-dimethylphenyl)anilino]-3-methylphenyl]-2-methylphenyl]-3,4-dimethylanilino)phenyl]propanoate?
2-[(2-methylpropan-2-yl)oxy]ethyl 3-[4-(N-[4-[4-[4-(4,4-dimethyl-3-oxohexyl)-N-(3,4-dimethylphenyl)anilino]-3-methylphenyl]-2-methylphenyl]-3,4-dimethylanilino)phenyl]propanoate has a molecular weight of 871.22 g/mol, XLogP of 15.37, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxy]ethyl 3-[4-(N-[4-[4-[4-(4,4-dimethyl-3-oxohexyl)-N-(3,4-dimethylphenyl)anilino]-3-methylphenyl]-2-methylphenyl]-3,4-dimethylanilino)phenyl]propanoate is sourced from PubChem (CID 71158665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).