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

C74H84N2O4 — CID 89212523

IUPAC2-(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
SMILESCCCCCCCC(C)(C)OCCOC(=O)CCc1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc(N(c4ccc(CCC(=O)C(C)(C)CCCCC)cc4)c4ccc(-c5ccccc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C74H84N2O4/c1-7-9-11-12-20-54-74(5,6)80-56-55-79-72(78)52-30-58-27-41-66(42-28-58)76(68-45-33-62(34-46-68)60-23-17-14-18-24-60)70-49-37-64(38-50-70)63-35-47-69(48-36-63)75(67-43-31-61(32-44-67)59-21-15-13-16-22-59)65-39-25-57(26-40-65)29-51-71(77)73(3,4)53-19-10-8-2/h13-18,21-28,31-50H,7-12,19-20,29-30,51-56H2,1-6H3
InChIKeyWBKJKCZCUCDRBH-UHFFFAOYSA-N
MW1065.50 g/mol
LogP20.37
Rot. Bonds30

About 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

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 (PubChem CID 89212523) has the molecular formula C74H84N2O4 and a molecular weight of 1065.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID89212523
Molecular FormulaC74H84N2O4
Molecular Weight1065.50 g/mol
Exact Mass1064.64
IUPAC Name2-(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
SMILESCCCCCCCC(C)(C)OCCOC(=O)CCc1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc(N(c4ccc(CCC(=O)C(C)(C)CCCCC)cc4)c4ccc(-c5ccccc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C74H84N2O4/c1-7-9-11-12-20-54-74(5,6)80-56-55-79-72(78)52-30-58-27-41-66(42-28-58)76(68-45-33-62(34-46-68)60-23-17-14-18-24-60)70-49-37-64(38-50-70)63-35-47-69(48-36-63)75(67-43-31-61(32-44-67)59-21-15-13-16-22-59)65-39-25-57(26-40-65)29-51-71(77)73(3,4)53-19-10-8-2/h13-18,21-28,31-50H,7-12,19-20,29-30,51-56H2,1-6H3
InChIKeyWBKJKCZCUCDRBH-UHFFFAOYSA-N
XLogP20.37
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001065.50
LogP ≤ 520.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(2-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 with MolForge

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Related Compounds

methyl 3-[4-(N-[4-[4-[4-(3-methoxy-3-oxopropyl)-N-(4-phenylphenyl)anilino]phenyl]phenyl]-4-phenylanilino)phenyl]propanoate
CID 22335995
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
2-methoxyethyl 3-[4-(N-[4-[4-(N-[4-(3-oxobutyl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]propanoate
CID 59982740
2-methylhexan-2-yl 2-[2-[[4-(N-[4-[4-[4-[4-[2-[2-(2-methylhexan-2-yloxycarbonyloxy)ethoxy]ethoxymethyl]-N-(4-phenylphenyl)anilino]phenyl]phenyl]phenyl]-4-phenylanilino)phenyl]methoxy]ethoxy]ethyl carbonate
CID 153444197
3-[dimethyl-[4-[4-[3-oxo-3-(3-trimethylsilylpropoxy)propyl]-N-(4-phenylphenyl)anilino]phenyl]silyl]propyl butanoate
CID 58599069
propan-2-yl 3-[4-[4-(3-oxo-3-propan-2-yloxypropyl)-N-(4-phenylphenyl)anilino]phenyl]propanoate
CID 71002358
2-methylhexan-2-yl [4-(N-[4-[4-[4-(N-[4-[4-(N-[4-[4-[4-(N-[4-(2-methylhexan-2-yloxycarbonyloxymethyl)phenyl]anilino)phenyl]phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]phenyl]anilino)phenyl]methyl carbonate
CID 146213687
2-[3-methyl-3-(3-methyl-3-phenylmethoxybutoxy)butoxy]ethyl icosanoate
CID 134219078
methyl 3-[4-[4-[2-[4-[4-(4-hydroxy-3-oxobutyl)-N-(4-phenylphenyl)anilino]phenyl]ethyl]-N-(4-phenylphenyl)anilino]phenyl]propanoate
CID 71277319
decyl 2-(4-phenylphenyl)acetate
CID 121280824
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
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCC(C)(C)OCCOC(=O)CCc1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc(N(c4ccc(CCC(=O)C(C)(C)CCCCC)cc4)c4ccc(-c5ccccc5)cc4)cc3)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is WBKJKCZCUCDRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H84N2O4/c1-7-9-11-12-20-54-74(5,6)80-56-55-79-72(78)52-30-58-27-41-66(42-28-58)76(68-45-33-62(34-46-68)60-23-17-14-18-24-60)70-49-37-64(38-50-70)63-35-47-69(48-36-63)75(67-43-31-61(32-44-67)59-21-15-13-16-22-59)65-39-25-57(26-40-65)29-51-71(77)73(3,4)53-19-10-8-2/h13-18,21-28,31-50H,7-12,19-20,29-30,51-56H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 1065.50 g/mol, XLogP of 20.37, 30 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89212523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).