3-[dimethyl-[4-[4-[3-oxo-3-(3-trimethylsilylpropoxy)propyl]-N-(4-phenylphenyl)anilino]phenyl]silyl]propyl butanoate

C42H55NO4Si2 — CID 58599069

IUPAC3-[dimethyl-[4-[4-[3-oxo-3-(3-trimethylsilylpropoxy)propyl]-N-(4-phenylphenyl)anilino]phenyl]silyl]propyl butanoate
SMILESCCCC(=O)OCCC[Si](C)(C)c1ccc(N(c2ccc(CCC(=O)OCCC[Si](C)(C)C)cc2)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C42H55NO4Si2/c1-7-13-41(44)46-31-12-33-49(5,6)40-27-25-39(26-28-40)43(38-23-19-36(20-24-38)35-14-9-8-10-15-35)37-21-16-34(17-22-37)18-29-42(45)47-30-11-32-48(2,3)4/h8-10,14-17,19-28H,7,11-13,18,29-33H2,1-6H3
InChIKeyAOBYZOGGUBMLIY-UHFFFAOYSA-N
MW694.08 g/mol
LogP10.68
Rot. Bonds18

About 3-[dimethyl-[4-[4-[3-oxo-3-(3-trimethylsilylpropoxy)propyl]-N-(4-phenylphenyl)anilino]phenyl]silyl]propyl butanoate

3-[dimethyl-[4-[4-[3-oxo-3-(3-trimethylsilylpropoxy)propyl]-N-(4-phenylphenyl)anilino]phenyl]silyl]propyl butanoate (PubChem CID 58599069) has the molecular formula C42H55NO4Si2 and a molecular weight of 694.08 g/mol. Its IUPAC name is 3-[dimethyl-[4-[4-[3-oxo-3-(3-trimethylsilylpropoxy)propyl]-N-(4-phenylphenyl)anilino]phenyl]silyl]propyl butanoate.

Molecular Properties

Compound Name3-[dimethyl-[4-[4-[3-oxo-3-(3-trimethylsilylpropoxy)propyl]-N-(4-phenylphenyl)anilino]phenyl]silyl]propyl butanoate
PubChem CID58599069
Molecular FormulaC42H55NO4Si2
Molecular Weight694.08 g/mol
Exact Mass693.37
IUPAC Name3-[dimethyl-[4-[4-[3-oxo-3-(3-trimethylsilylpropoxy)propyl]-N-(4-phenylphenyl)anilino]phenyl]silyl]propyl butanoate
SMILESCCCC(=O)OCCC[Si](C)(C)c1ccc(N(c2ccc(CCC(=O)OCCC[Si](C)(C)C)cc2)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C42H55NO4Si2/c1-7-13-41(44)46-31-12-33-49(5,6)40-27-25-39(26-28-40)43(38-23-19-36(20-24-38)35-14-9-8-10-15-35)37-21-16-34(17-22-37)18-29-42(45)47-30-11-32-48(2,3)4/h8-10,14-17,19-28H,7,11-13,18,29-33H2,1-6H3
InChIKeyAOBYZOGGUBMLIY-UHFFFAOYSA-N
XLogP10.68
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.08
LogP ≤ 510.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 3-[4-(N-[4-[4-(N-[4-(3-oxobutyl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]propanoate
CID 59982740
methyl 3-[4-(N-[4-[4-[4-(3-methoxy-3-oxopropyl)-N-(4-phenylphenyl)anilino]phenyl]phenyl]-4-phenylanilino)phenyl]propanoate
CID 22335995
propan-2-yl 3-[4-[4-(3-oxo-3-propan-2-yloxypropyl)-N-(4-phenylphenyl)anilino]phenyl]propanoate
CID 71002358
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
4-phenylbutyl butanoate
CID 59678642
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
ethyl 3-[4-(N-(4-formylphenyl)anilino)phenyl]propanoate
CID 91744199
methyl 3-[4-(4-phenylphenyl)phenyl]propanoate
CID 69206363
3-(propylamino)propyl 3-phenylpropanoate
CID 82532717
methyl 3-[4-(4-phenyl-N-[4-[6-[4-(N-(4-phenylphenyl)-4-propylanilino)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]phenyl]anilino)phenyl]propanoate
CID 88848855
decyl 2-(4-phenylphenyl)acetate
CID 121280824
methyl 3-[4-[4-[6-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(3-phenylphenyl)anilino]phenyl]-2-pyridinyl]-3-pyridinyl]-N-(3-phenylphenyl)anilino]phenyl]propanoate
CID 89404770

Frequently Asked Questions

What is the IUPAC name of 3-[dimethyl-[4-[4-[3-oxo-3-(3-trimethylsilylpropoxy)propyl]-N-(4-phenylphenyl)anilino]phenyl]silyl]propyl butanoate?
The IUPAC name of 3-[dimethyl-[4-[4-[3-oxo-3-(3-trimethylsilylpropoxy)propyl]-N-(4-phenylphenyl)anilino]phenyl]silyl]propyl butanoate (CID 58599069) is 3-[dimethyl-[4-[4-[3-oxo-3-(3-trimethylsilylpropoxy)propyl]-N-(4-phenylphenyl)anilino]phenyl]silyl]propyl butanoate.
What is the SMILES notation for 3-[dimethyl-[4-[4-[3-oxo-3-(3-trimethylsilylpropoxy)propyl]-N-(4-phenylphenyl)anilino]phenyl]silyl]propyl butanoate?
The canonical SMILES for 3-[dimethyl-[4-[4-[3-oxo-3-(3-trimethylsilylpropoxy)propyl]-N-(4-phenylphenyl)anilino]phenyl]silyl]propyl butanoate is CCCC(=O)OCCC[Si](C)(C)c1ccc(N(c2ccc(CCC(=O)OCCC[Si](C)(C)C)cc2)c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of 3-[dimethyl-[4-[4-[3-oxo-3-(3-trimethylsilylpropoxy)propyl]-N-(4-phenylphenyl)anilino]phenyl]silyl]propyl butanoate?
The InChIKey is AOBYZOGGUBMLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H55NO4Si2/c1-7-13-41(44)46-31-12-33-49(5,6)40-27-25-39(26-28-40)43(38-23-19-36(20-24-38)35-14-9-8-10-15-35)37-21-16-34(17-22-37)18-29-42(45)47-30-11-32-48(2,3)4/h8-10,14-17,19-28H,7,11-13,18,29-33H2,1-6H3.
What are the key properties of 3-[dimethyl-[4-[4-[3-oxo-3-(3-trimethylsilylpropoxy)propyl]-N-(4-phenylphenyl)anilino]phenyl]silyl]propyl butanoate?
3-[dimethyl-[4-[4-[3-oxo-3-(3-trimethylsilylpropoxy)propyl]-N-(4-phenylphenyl)anilino]phenyl]silyl]propyl butanoate has a molecular weight of 694.08 g/mol, XLogP of 10.68, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dimethyl-[4-[4-[3-oxo-3-(3-trimethylsilylpropoxy)propyl]-N-(4-phenylphenyl)anilino]phenyl]silyl]propyl butanoate is sourced from PubChem (CID 58599069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).