ethyl 4-[4-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-3-[3-tert-butyl-4-(3-oxobutylamino)phenyl]phenyl]benzoate

C39H55NO5Si — CID 131728358

IUPACethyl 4-[4-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-3-[3-tert-butyl-4-(3-oxobutylamino)phenyl]phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(OCCCCO[Si](C)(C)C(C)(C)C)c(-c3ccc(NCCC(C)=O)c(C(C)(C)C)c3)c2)cc1
InChIInChI=1S/C39H55NO5Si/c1-11-43-37(42)30-16-14-29(15-17-30)31-19-21-36(44-24-12-13-25-45-46(9,10)39(6,7)8)33(26-31)32-18-20-35(40-23-22-28(2)41)34(27-32)38(3,4)5/h14-21,26-27,40H,11-13,22-25H2,1-10H3
InChIKeyOFXLNDNUQAGTTJ-UHFFFAOYSA-N
MW645.96 g/mol
LogP10.07
Rot. Bonds15

About ethyl 4-[4-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-3-[3-tert-butyl-4-(3-oxobutylamino)phenyl]phenyl]benzoate

ethyl 4-[4-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-3-[3-tert-butyl-4-(3-oxobutylamino)phenyl]phenyl]benzoate (PubChem CID 131728358) has the molecular formula C39H55NO5Si and a molecular weight of 645.96 g/mol. Its IUPAC name is ethyl 4-[4-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-3-[3-tert-butyl-4-(3-oxobutylamino)phenyl]phenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-3-[3-tert-butyl-4-(3-oxobutylamino)phenyl]phenyl]benzoate
PubChem CID131728358
Molecular FormulaC39H55NO5Si
Molecular Weight645.96 g/mol
Exact Mass645.38
IUPAC Nameethyl 4-[4-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-3-[3-tert-butyl-4-(3-oxobutylamino)phenyl]phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(OCCCCO[Si](C)(C)C(C)(C)C)c(-c3ccc(NCCC(C)=O)c(C(C)(C)C)c3)c2)cc1
InChIInChI=1S/C39H55NO5Si/c1-11-43-37(42)30-16-14-29(15-17-30)31-19-21-36(44-24-12-13-25-45-46(9,10)39(6,7)8)33(26-31)32-18-20-35(40-23-22-28(2)41)34(27-32)38(3,4)5/h14-21,26-27,40H,11-13,22-25H2,1-10H3
InChIKeyOFXLNDNUQAGTTJ-UHFFFAOYSA-N
XLogP10.07
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.96
LogP ≤ 510.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[4-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-3-[3-tert-butyl-4-(3-oxobutylamino)phenyl]phenyl]benzoate with MolForge

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Related Compounds

ethyl 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(4-oxobutoxy)phenyl]benzoate
CID 87099923
4-[3-bromo-4-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]phenyl]benzoic acid
CID 141144653
ethyl 4-[4-(3-acetyloxypropoxy)-3-(1,1,4,4-tetramethyl-2,3-dihydro-1,4-benzodisilin-6-yl)phenyl]benzoate
CID 171749634
ethyl 4-[4-(4-hydroxybutoxy)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate
CID 66660890
ethyl 4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate
CID 11376167
ethyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)benzoate
CID 11068212
ethyl 4-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]benzoate
CID 135008103
ethyl 6-[[3-[5-[tert-butyl(dimethyl)silyl]oxypentoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]selanyl]pyridine-3-carboxylate
CID 22252742
4-[3-[3-tert-butyl-4-(dipropylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid
CID 11605566
ethyl 4-[4-[3-(ethylamino)pentoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate
CID 66857025
ethyl 4-(3-hydroxy-4-methoxyphenyl)benzoate
CID 53221031
ethyl 4-[tert-butyl(dimethyl)silyl]oxybenzoate
CID 11289003

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-3-[3-tert-butyl-4-(3-oxobutylamino)phenyl]phenyl]benzoate?
The IUPAC name of ethyl 4-[4-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-3-[3-tert-butyl-4-(3-oxobutylamino)phenyl]phenyl]benzoate (CID 131728358) is ethyl 4-[4-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-3-[3-tert-butyl-4-(3-oxobutylamino)phenyl]phenyl]benzoate.
What is the SMILES notation for ethyl 4-[4-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-3-[3-tert-butyl-4-(3-oxobutylamino)phenyl]phenyl]benzoate?
The canonical SMILES for ethyl 4-[4-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-3-[3-tert-butyl-4-(3-oxobutylamino)phenyl]phenyl]benzoate is CCOC(=O)c1ccc(-c2ccc(OCCCCO[Si](C)(C)C(C)(C)C)c(-c3ccc(NCCC(C)=O)c(C(C)(C)C)c3)c2)cc1.
What is the InChIKey of ethyl 4-[4-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-3-[3-tert-butyl-4-(3-oxobutylamino)phenyl]phenyl]benzoate?
The InChIKey is OFXLNDNUQAGTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H55NO5Si/c1-11-43-37(42)30-16-14-29(15-17-30)31-19-21-36(44-24-12-13-25-45-46(9,10)39(6,7)8)33(26-31)32-18-20-35(40-23-22-28(2)41)34(27-32)38(3,4)5/h14-21,26-27,40H,11-13,22-25H2,1-10H3.
What are the key properties of ethyl 4-[4-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-3-[3-tert-butyl-4-(3-oxobutylamino)phenyl]phenyl]benzoate?
ethyl 4-[4-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-3-[3-tert-butyl-4-(3-oxobutylamino)phenyl]phenyl]benzoate has a molecular weight of 645.96 g/mol, XLogP of 10.07, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-3-[3-tert-butyl-4-(3-oxobutylamino)phenyl]phenyl]benzoate is sourced from PubChem (CID 131728358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).