2-[3-[4-[2-[N-[2-[4-[4-[2-(2-acetyloxyethoxy)ethoxy]-2-methylbutan-2-yl]oxy-2-methylpentan-2-yl]oxyethyl]-4-[5-(dimethylamino)-1-[4-(dimethylamino)phenyl]-3-oxo-2-benzofuran-1-yl]anilino]ethoxy]-4-methylpentan-2-yl]oxy-3-methylbutoxy]ethyl acetate

C60H93N3O13 — CID 123170286

IUPAC2-[3-[4-[2-[N-[2-[4-[4-[2-(2-acetyloxyethoxy)ethoxy]-2-methylbutan-2-yl]oxy-2-methylpentan-2-yl]oxyethyl]-4-[5-(dimethylamino)-1-[4-(dimethylamino)phenyl]-3-oxo-2-benzofuran-1-yl]anilino]ethoxy]-4-methylpentan-2-yl]oxy-3-methylbutoxy]ethyl acetate
SMILESCC(=O)OCCOCCOCCC(C)(C)OC(C)CC(C)(C)OCCN(CCOC(C)(C)CC(C)OC(C)(C)CCOCCOC(C)=O)c1ccc(C2(c3ccc(N(C)C)cc3)OC(=O)c3cc(N(C)C)ccc32)cc1
InChIInChI=1S/C60H93N3O13/c1-44(74-56(5,6)27-31-67-35-36-69-38-40-71-47(4)65)42-58(9,10)72-33-29-63(30-34-73-59(11,12)43-45(2)75-57(7,8)28-32-68-37-39-70-46(3)64)51-23-19-49(20-24-51)60(48-17-21-50(22-18-48)61(13)14)54-26-25-52(62(15)16)41-53(54)55(66)76-60/h17-26,41,44-45H,27-40,42-43H2,1-16H3
InChIKeyLHIJASYMLMYZPT-UHFFFAOYSA-N
MW1064.41 g/mol
LogP9.78
Rot. Bonds36

About 2-[3-[4-[2-[N-[2-[4-[4-[2-(2-acetyloxyethoxy)ethoxy]-2-methylbutan-2-yl]oxy-2-methylpentan-2-yl]oxyethyl]-4-[5-(dimethylamino)-1-[4-(dimethylamino)phenyl]-3-oxo-2-benzofuran-1-yl]anilino]ethoxy]-4-methylpentan-2-yl]oxy-3-methylbutoxy]ethyl acetate

2-[3-[4-[2-[N-[2-[4-[4-[2-(2-acetyloxyethoxy)ethoxy]-2-methylbutan-2-yl]oxy-2-methylpentan-2-yl]oxyethyl]-4-[5-(dimethylamino)-1-[4-(dimethylamino)phenyl]-3-oxo-2-benzofuran-1-yl]anilino]ethoxy]-4-methylpentan-2-yl]oxy-3-methylbutoxy]ethyl acetate (PubChem CID 123170286) has the molecular formula C60H93N3O13 and a molecular weight of 1064.41 g/mol. Its IUPAC name is 2-[3-[4-[2-[N-[2-[4-[4-[2-(2-acetyloxyethoxy)ethoxy]-2-methylbutan-2-yl]oxy-2-methylpentan-2-yl]oxyethyl]-4-[5-(dimethylamino)-1-[4-(dimethylamino)phenyl]-3-oxo-2-benzofuran-1-yl]anilino]ethoxy]-4-methylpentan-2-yl]oxy-3-methylbutoxy]ethyl acetate.

Molecular Properties

Compound Name2-[3-[4-[2-[N-[2-[4-[4-[2-(2-acetyloxyethoxy)ethoxy]-2-methylbutan-2-yl]oxy-2-methylpentan-2-yl]oxyethyl]-4-[5-(dimethylamino)-1-[4-(dimethylamino)phenyl]-3-oxo-2-benzofuran-1-yl]anilino]ethoxy]-4-methylpentan-2-yl]oxy-3-methylbutoxy]ethyl acetate
PubChem CID123170286
Molecular FormulaC60H93N3O13
Molecular Weight1064.41 g/mol
Exact Mass1063.67
IUPAC Name2-[3-[4-[2-[N-[2-[4-[4-[2-(2-acetyloxyethoxy)ethoxy]-2-methylbutan-2-yl]oxy-2-methylpentan-2-yl]oxyethyl]-4-[5-(dimethylamino)-1-[4-(dimethylamino)phenyl]-3-oxo-2-benzofuran-1-yl]anilino]ethoxy]-4-methylpentan-2-yl]oxy-3-methylbutoxy]ethyl acetate
SMILESCC(=O)OCCOCCOCCC(C)(C)OC(C)CC(C)(C)OCCN(CCOC(C)(C)CC(C)OC(C)(C)CCOCCOC(C)=O)c1ccc(C2(c3ccc(N(C)C)cc3)OC(=O)c3cc(N(C)C)ccc32)cc1
InChIInChI=1S/C60H93N3O13/c1-44(74-56(5,6)27-31-67-35-36-69-38-40-71-47(4)65)42-58(9,10)72-33-29-63(30-34-73-59(11,12)43-45(2)75-57(7,8)28-32-68-37-39-70-46(3)64)51-23-19-49(20-24-51)60(48-17-21-50(22-18-48)61(13)14)54-26-25-52(62(15)16)41-53(54)55(66)76-60/h17-26,41,44-45H,27-40,42-43H2,1-16H3
InChIKeyLHIJASYMLMYZPT-UHFFFAOYSA-N
XLogP9.78
TPSA153.23 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds36
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001064.41
LogP ≤ 59.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[3-[4-[2-[N-[2-[4-[4-[2-(2-acetyloxyethoxy)ethoxy]-2-methylbutan-2-yl]oxy-2-methylpentan-2-yl]oxyethyl]-4-[5-(dimethylamino)-1-[4-(dimethylamino)phenyl]-3-oxo-2-benzofuran-1-yl]anilino]ethoxy]-4-methylpentan-2-yl]oxy-3-methylbutoxy]ethyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2-[N-[2-[4-[4-[2-(2-acetyloxyethoxy)ethoxy]-2-methylbutan-2-yl]oxy-2-methylpentan-2-yl]oxyethyl]-4-[5-(dimethylamino)-1-[4-(dimethylamino)phenyl]-3-oxo-2-benzofuran-1-yl]anilino]ethoxy]-4-methylpentan-2-yl]oxy-3-methylbutoxy]ethyl acetate?
The IUPAC name of 2-[3-[4-[2-[N-[2-[4-[4-[2-(2-acetyloxyethoxy)ethoxy]-2-methylbutan-2-yl]oxy-2-methylpentan-2-yl]oxyethyl]-4-[5-(dimethylamino)-1-[4-(dimethylamino)phenyl]-3-oxo-2-benzofuran-1-yl]anilino]ethoxy]-4-methylpentan-2-yl]oxy-3-methylbutoxy]ethyl acetate (CID 123170286) is 2-[3-[4-[2-[N-[2-[4-[4-[2-(2-acetyloxyethoxy)ethoxy]-2-methylbutan-2-yl]oxy-2-methylpentan-2-yl]oxyethyl]-4-[5-(dimethylamino)-1-[4-(dimethylamino)phenyl]-3-oxo-2-benzofuran-1-yl]anilino]ethoxy]-4-methylpentan-2-yl]oxy-3-methylbutoxy]ethyl acetate.
What is the SMILES notation for 2-[3-[4-[2-[N-[2-[4-[4-[2-(2-acetyloxyethoxy)ethoxy]-2-methylbutan-2-yl]oxy-2-methylpentan-2-yl]oxyethyl]-4-[5-(dimethylamino)-1-[4-(dimethylamino)phenyl]-3-oxo-2-benzofuran-1-yl]anilino]ethoxy]-4-methylpentan-2-yl]oxy-3-methylbutoxy]ethyl acetate?
The canonical SMILES for 2-[3-[4-[2-[N-[2-[4-[4-[2-(2-acetyloxyethoxy)ethoxy]-2-methylbutan-2-yl]oxy-2-methylpentan-2-yl]oxyethyl]-4-[5-(dimethylamino)-1-[4-(dimethylamino)phenyl]-3-oxo-2-benzofuran-1-yl]anilino]ethoxy]-4-methylpentan-2-yl]oxy-3-methylbutoxy]ethyl acetate is CC(=O)OCCOCCOCCC(C)(C)OC(C)CC(C)(C)OCCN(CCOC(C)(C)CC(C)OC(C)(C)CCOCCOC(C)=O)c1ccc(C2(c3ccc(N(C)C)cc3)OC(=O)c3cc(N(C)C)ccc32)cc1.
What is the InChIKey of 2-[3-[4-[2-[N-[2-[4-[4-[2-(2-acetyloxyethoxy)ethoxy]-2-methylbutan-2-yl]oxy-2-methylpentan-2-yl]oxyethyl]-4-[5-(dimethylamino)-1-[4-(dimethylamino)phenyl]-3-oxo-2-benzofuran-1-yl]anilino]ethoxy]-4-methylpentan-2-yl]oxy-3-methylbutoxy]ethyl acetate?
The InChIKey is LHIJASYMLMYZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H93N3O13/c1-44(74-56(5,6)27-31-67-35-36-69-38-40-71-47(4)65)42-58(9,10)72-33-29-63(30-34-73-59(11,12)43-45(2)75-57(7,8)28-32-68-37-39-70-46(3)64)51-23-19-49(20-24-51)60(48-17-21-50(22-18-48)61(13)14)54-26-25-52(62(15)16)41-53(54)55(66)76-60/h17-26,41,44-45H,27-40,42-43H2,1-16H3.
What are the key properties of 2-[3-[4-[2-[N-[2-[4-[4-[2-(2-acetyloxyethoxy)ethoxy]-2-methylbutan-2-yl]oxy-2-methylpentan-2-yl]oxyethyl]-4-[5-(dimethylamino)-1-[4-(dimethylamino)phenyl]-3-oxo-2-benzofuran-1-yl]anilino]ethoxy]-4-methylpentan-2-yl]oxy-3-methylbutoxy]ethyl acetate?
2-[3-[4-[2-[N-[2-[4-[4-[2-(2-acetyloxyethoxy)ethoxy]-2-methylbutan-2-yl]oxy-2-methylpentan-2-yl]oxyethyl]-4-[5-(dimethylamino)-1-[4-(dimethylamino)phenyl]-3-oxo-2-benzofuran-1-yl]anilino]ethoxy]-4-methylpentan-2-yl]oxy-3-methylbutoxy]ethyl acetate has a molecular weight of 1064.41 g/mol, XLogP of 9.78, 36 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[2-[N-[2-[4-[4-[2-(2-acetyloxyethoxy)ethoxy]-2-methylbutan-2-yl]oxy-2-methylpentan-2-yl]oxyethyl]-4-[5-(dimethylamino)-1-[4-(dimethylamino)phenyl]-3-oxo-2-benzofuran-1-yl]anilino]ethoxy]-4-methylpentan-2-yl]oxy-3-methylbutoxy]ethyl acetate is sourced from PubChem (CID 123170286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).