2-(2-methylbutan-2-yloxy)ethyl 3-[4-(N-[4-[5-[5-[4-(N-[4-[3-(2-methylbutan-2-yloxy)-3-oxopropyl]phenyl]anilino)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate

C62H64N2O5S2 — CID 88849107

IUPAC2-(2-methylbutan-2-yloxy)ethyl 3-[4-(N-[4-[5-[5-[4-(N-[4-[3-(2-methylbutan-2-yloxy)-3-oxopropyl]phenyl]anilino)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate
SMILESCCC(C)(C)OCCOC(=O)CCc1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4ccc(-c5ccc(N(c6ccccc6)c6ccc(CCC(=O)OC(C)(C)CC)cc6)cc5)s4)s3)cc2)cc1
InChIInChI=1S/C62H64N2O5S2/c1-7-61(3,4)68-44-43-67-59(65)41-23-45-19-29-51(30-20-45)63(49-15-11-9-12-16-49)53-33-25-47(26-34-53)55-37-39-57(70-55)58-40-38-56(71-58)48-27-35-54(36-28-48)64(50-17-13-10-14-18-50)52-31-21-46(22-32-52)24-42-60(66)69-62(5,6)8-2/h9-22,25-40H,7-8,23-24,41-44H2,1-6H3
InChIKeyGDMJDJJAWGCSPX-UHFFFAOYSA-N
MW981.34 g/mol
LogP17.10
Rot. Bonds22

About 2-(2-methylbutan-2-yloxy)ethyl 3-[4-(N-[4-[5-[5-[4-(N-[4-[3-(2-methylbutan-2-yloxy)-3-oxopropyl]phenyl]anilino)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate

2-(2-methylbutan-2-yloxy)ethyl 3-[4-(N-[4-[5-[5-[4-(N-[4-[3-(2-methylbutan-2-yloxy)-3-oxopropyl]phenyl]anilino)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate (PubChem CID 88849107) has the molecular formula C62H64N2O5S2 and a molecular weight of 981.34 g/mol. Its IUPAC name is 2-(2-methylbutan-2-yloxy)ethyl 3-[4-(N-[4-[5-[5-[4-(N-[4-[3-(2-methylbutan-2-yloxy)-3-oxopropyl]phenyl]anilino)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate.

Molecular Properties

Compound Name2-(2-methylbutan-2-yloxy)ethyl 3-[4-(N-[4-[5-[5-[4-(N-[4-[3-(2-methylbutan-2-yloxy)-3-oxopropyl]phenyl]anilino)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate
PubChem CID88849107
Molecular FormulaC62H64N2O5S2
Molecular Weight981.34 g/mol
Exact Mass980.43
IUPAC Name2-(2-methylbutan-2-yloxy)ethyl 3-[4-(N-[4-[5-[5-[4-(N-[4-[3-(2-methylbutan-2-yloxy)-3-oxopropyl]phenyl]anilino)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate
SMILESCCC(C)(C)OCCOC(=O)CCc1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4ccc(-c5ccc(N(c6ccccc6)c6ccc(CCC(=O)OC(C)(C)CC)cc6)cc5)s4)s3)cc2)cc1
InChIInChI=1S/C62H64N2O5S2/c1-7-61(3,4)68-44-43-67-59(65)41-23-45-19-29-51(30-20-45)63(49-15-11-9-12-16-49)53-33-25-47(26-34-53)55-37-39-57(70-55)58-40-38-56(71-58)48-27-35-54(36-28-48)64(50-17-13-10-14-18-50)52-31-21-46(22-32-52)24-42-60(66)69-62(5,6)8-2/h9-22,25-40H,7-8,23-24,41-44H2,1-6H3
InChIKeyGDMJDJJAWGCSPX-UHFFFAOYSA-N
XLogP17.10
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500981.34
LogP ≤ 517.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-(2-methylbutan-2-yloxy)ethyl 3-[4-(N-[4-[5-[5-[4-(N-[4-[3-(2-methylbutan-2-yloxy)-3-oxopropyl]phenyl]anilino)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methoxyethyl 3-[4-(N-[4-[4-(N-[4-(3-oxobutyl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]propanoate
CID 59982740
2-(2-methylnonan-2-yloxy)ethyl 3-[4-(N-[4-[4-[4-(4,4-dimethyl-3-oxononyl)-N-(4-phenylphenyl)anilino]phenyl]phenyl]-4-phenylanilino)phenyl]propanoate
CID 89212523
6-O-(2-methylbutan-2-yl) 1-O-[2-(2-methylbutan-2-yloxy)ethyl] hexanedioate
CID 88904975
methyl 3-[4-(N-[4-[4-[4-(3-methoxy-3-oxopropyl)-N-(4-phenylphenyl)anilino]phenyl]phenyl]-4-phenylanilino)phenyl]propanoate
CID 22335995
methyl 3-[4-[4-[5-[4-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(3-phenylphenyl)anilino]phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-N-(3-phenylphenyl)anilino]phenyl]propanoate
CID 88849099
ethyl 3-[4-(N-(4-formylphenyl)anilino)phenyl]propanoate
CID 91744199
propan-2-yl 3-[4-[4-(3-oxo-3-propan-2-yloxypropyl)-N-(4-phenylphenyl)anilino]phenyl]propanoate
CID 71002358
1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]-4-N-[4-(N-[4-(5-phenylthiophen-2-yl)phenyl]anilino)phenyl]benzene-1,4-diamine
CID 164820260
1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]-4-N-[4-[4-(N-[4-(5-phenylthiophen-2-yl)phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine;1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]-4-N-[4-[4-[4-(5-phenylthiophen-2-yl)-N-[4-(5-phenylthiophen-2-yl)phenyl]anilino]phenyl]phenyl]benzene-1,4-diamine
CID 159275595
N-phenyl-N-[4-(5-phenylthiophen-2-yl)phenyl]-4-[4-(N-[4-(5-phenylthiophen-2-yl)phenyl]anilino)phenyl]aniline
CID 59650430
methyl 3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]propanoate
CID 91743844
3-[dimethyl-[4-[4-[3-oxo-3-(3-trimethylsilylpropoxy)propyl]-N-(4-phenylphenyl)anilino]phenyl]silyl]propyl butanoate
CID 58599069

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylbutan-2-yloxy)ethyl 3-[4-(N-[4-[5-[5-[4-(N-[4-[3-(2-methylbutan-2-yloxy)-3-oxopropyl]phenyl]anilino)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate?
The IUPAC name of 2-(2-methylbutan-2-yloxy)ethyl 3-[4-(N-[4-[5-[5-[4-(N-[4-[3-(2-methylbutan-2-yloxy)-3-oxopropyl]phenyl]anilino)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate (CID 88849107) is 2-(2-methylbutan-2-yloxy)ethyl 3-[4-(N-[4-[5-[5-[4-(N-[4-[3-(2-methylbutan-2-yloxy)-3-oxopropyl]phenyl]anilino)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate.
What is the SMILES notation for 2-(2-methylbutan-2-yloxy)ethyl 3-[4-(N-[4-[5-[5-[4-(N-[4-[3-(2-methylbutan-2-yloxy)-3-oxopropyl]phenyl]anilino)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate?
The canonical SMILES for 2-(2-methylbutan-2-yloxy)ethyl 3-[4-(N-[4-[5-[5-[4-(N-[4-[3-(2-methylbutan-2-yloxy)-3-oxopropyl]phenyl]anilino)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate is CCC(C)(C)OCCOC(=O)CCc1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4ccc(-c5ccc(N(c6ccccc6)c6ccc(CCC(=O)OC(C)(C)CC)cc6)cc5)s4)s3)cc2)cc1.
What is the InChIKey of 2-(2-methylbutan-2-yloxy)ethyl 3-[4-(N-[4-[5-[5-[4-(N-[4-[3-(2-methylbutan-2-yloxy)-3-oxopropyl]phenyl]anilino)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate?
The InChIKey is GDMJDJJAWGCSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H64N2O5S2/c1-7-61(3,4)68-44-43-67-59(65)41-23-45-19-29-51(30-20-45)63(49-15-11-9-12-16-49)53-33-25-47(26-34-53)55-37-39-57(70-55)58-40-38-56(71-58)48-27-35-54(36-28-48)64(50-17-13-10-14-18-50)52-31-21-46(22-32-52)24-42-60(66)69-62(5,6)8-2/h9-22,25-40H,7-8,23-24,41-44H2,1-6H3.
What are the key properties of 2-(2-methylbutan-2-yloxy)ethyl 3-[4-(N-[4-[5-[5-[4-(N-[4-[3-(2-methylbutan-2-yloxy)-3-oxopropyl]phenyl]anilino)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate?
2-(2-methylbutan-2-yloxy)ethyl 3-[4-(N-[4-[5-[5-[4-(N-[4-[3-(2-methylbutan-2-yloxy)-3-oxopropyl]phenyl]anilino)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate has a molecular weight of 981.34 g/mol, XLogP of 17.10, 22 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbutan-2-yloxy)ethyl 3-[4-(N-[4-[5-[5-[4-(N-[4-[3-(2-methylbutan-2-yloxy)-3-oxopropyl]phenyl]anilino)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate is sourced from PubChem (CID 88849107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).