methyl 4-[4-[[3-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-oxopyrrolidin-1-yl]methyl]-3,5-dichlorophenyl]benzoate

C41H45Cl2NO4Si — CID 67355680

IUPACmethyl 4-[4-[[3-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-oxopyrrolidin-1-yl]methyl]-3,5-dichlorophenyl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(Cl)c(CN3CCC(C4CCC(O[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)CC4)C3=O)c(Cl)c2)cc1
InChIInChI=1S/C41H45Cl2NO4Si/c1-41(2,3)49(33-11-7-5-8-12-33,34-13-9-6-10-14-34)48-32-21-19-29(20-22-32)35-23-24-44(39(35)45)27-36-37(42)25-31(26-38(36)43)28-15-17-30(18-16-28)40(46)47-4/h5-18,25-26,29,32,35H,19-24,27H2,1-4H3
InChIKeyBVHYLVDPQPTIKU-UHFFFAOYSA-N
MW714.81 g/mol
LogP8.93
Rot. Bonds9

About methyl 4-[4-[[3-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-oxopyrrolidin-1-yl]methyl]-3,5-dichlorophenyl]benzoate

methyl 4-[4-[[3-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-oxopyrrolidin-1-yl]methyl]-3,5-dichlorophenyl]benzoate (PubChem CID 67355680) has the molecular formula C41H45Cl2NO4Si and a molecular weight of 714.81 g/mol. Its IUPAC name is methyl 4-[4-[[3-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-oxopyrrolidin-1-yl]methyl]-3,5-dichlorophenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[[3-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-oxopyrrolidin-1-yl]methyl]-3,5-dichlorophenyl]benzoate
PubChem CID67355680
Molecular FormulaC41H45Cl2NO4Si
Molecular Weight714.81 g/mol
Exact Mass713.25
IUPAC Namemethyl 4-[4-[[3-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-oxopyrrolidin-1-yl]methyl]-3,5-dichlorophenyl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(Cl)c(CN3CCC(C4CCC(O[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)CC4)C3=O)c(Cl)c2)cc1
InChIInChI=1S/C41H45Cl2NO4Si/c1-41(2,3)49(33-11-7-5-8-12-33,34-13-9-6-10-14-34)48-32-21-19-29(20-22-32)35-23-24-44(39(35)45)27-36-37(42)25-31(26-38(36)43)28-15-17-30(18-16-28)40(46)47-4/h5-18,25-26,29,32,35H,19-24,27H2,1-4H3
InChIKeyBVHYLVDPQPTIKU-UHFFFAOYSA-N
XLogP8.93
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.81
LogP ≤ 58.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[4-[[3-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-oxopyrrolidin-1-yl]methyl]-3,5-dichlorophenyl]benzoate with MolForge

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Related Compounds

8-[tert-butyl(diphenyl)silyl]oxy-2-[[4-[4-[[8-[tert-butyl(diphenyl)silyl]oxy-1-oxo-2-azaspiro[4.5]decan-2-yl]methyl]-3,5-dichlorophenoxy]-2,6-dichlorophenyl]methyl]-2-azaspiro[4.5]decan-1-one
CID 142786312
4-[3,5-dichloro-4-[(2-oxo-3-piperidin-1-ylpyrrolidin-1-yl)methyl]phenyl]benzoic acid
CID 24852105
methyl 4-[3,5-dichloro-4-[[(3R)-1-(4-methoxycyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoate
CID 66621789
propan-2-yl 4-[tert-butyl(diphenyl)silyl]oxycyclohexane-1-carboxylate
CID 71016910
1-[(5-acetylthiophen-2-yl)methyl]-3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-one
CID 168950895
cis-methyl (3S,5R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]cyclohexane-1-carboxylate
CID 58715061
methyl 3,5-bis[[tert-butyl(diphenyl)silyl]oxy]cyclohexane-1-carboxylate
CID 21062599
methyl 4-(3,4-dichlorophenyl)benzoate
CID 18526057
methyl 3-hydroxy-4-[(3-hydroxy-2-oxopyrrolidin-1-yl)methyl]benzoate
CID 118454083
3-bicyclo[3.1.0]hexanyloxy-tert-butyl-diphenylsilane
CID 154401251
(2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-chloro-3-hydroxy-2-methoxycarbonyl-5-methylphenoxy)methyl]pyrrolidine-1-carboxylic acid
CID 174143225
methyl 2-phenylazulene-6-carboxylate
CID 23257786

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[3-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-oxopyrrolidin-1-yl]methyl]-3,5-dichlorophenyl]benzoate?
The IUPAC name of methyl 4-[4-[[3-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-oxopyrrolidin-1-yl]methyl]-3,5-dichlorophenyl]benzoate (CID 67355680) is methyl 4-[4-[[3-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-oxopyrrolidin-1-yl]methyl]-3,5-dichlorophenyl]benzoate.
What is the SMILES notation for methyl 4-[4-[[3-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-oxopyrrolidin-1-yl]methyl]-3,5-dichlorophenyl]benzoate?
The canonical SMILES for methyl 4-[4-[[3-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-oxopyrrolidin-1-yl]methyl]-3,5-dichlorophenyl]benzoate is COC(=O)c1ccc(-c2cc(Cl)c(CN3CCC(C4CCC(O[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)CC4)C3=O)c(Cl)c2)cc1.
What is the InChIKey of methyl 4-[4-[[3-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-oxopyrrolidin-1-yl]methyl]-3,5-dichlorophenyl]benzoate?
The InChIKey is BVHYLVDPQPTIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45Cl2NO4Si/c1-41(2,3)49(33-11-7-5-8-12-33,34-13-9-6-10-14-34)48-32-21-19-29(20-22-32)35-23-24-44(39(35)45)27-36-37(42)25-31(26-38(36)43)28-15-17-30(18-16-28)40(46)47-4/h5-18,25-26,29,32,35H,19-24,27H2,1-4H3.
What are the key properties of methyl 4-[4-[[3-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-oxopyrrolidin-1-yl]methyl]-3,5-dichlorophenyl]benzoate?
methyl 4-[4-[[3-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-oxopyrrolidin-1-yl]methyl]-3,5-dichlorophenyl]benzoate has a molecular weight of 714.81 g/mol, XLogP of 8.93, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[3-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-oxopyrrolidin-1-yl]methyl]-3,5-dichlorophenyl]benzoate is sourced from PubChem (CID 67355680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).