ethyl 1-benzyl-4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-5,5-difluoro-2,6-dihydropyridine-3-carboxylate

C30H41F2NO3Si — CID 69248521

IUPACethyl 1-benzyl-4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-5,5-difluoro-2,6-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(CCCO[Si](C)(C)C(C)(C)C)cc2)C(F)(F)CN(Cc2ccccc2)C1
InChIInChI=1S/C30H41F2NO3Si/c1-7-35-28(34)26-21-33(20-24-12-9-8-10-13-24)22-30(31,32)27(26)25-17-15-23(16-18-25)14-11-19-36-37(5,6)29(2,3)4/h8-10,12-13,15-18H,7,11,14,19-22H2,1-6H3
InChIKeyNSRUQHNZILBTII-UHFFFAOYSA-N
MW529.74 g/mol
LogP7.11
Rot. Bonds10

About ethyl 1-benzyl-4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-5,5-difluoro-2,6-dihydropyridine-3-carboxylate

ethyl 1-benzyl-4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-5,5-difluoro-2,6-dihydropyridine-3-carboxylate (PubChem CID 69248521) has the molecular formula C30H41F2NO3Si and a molecular weight of 529.74 g/mol. Its IUPAC name is ethyl 1-benzyl-4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-5,5-difluoro-2,6-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-5,5-difluoro-2,6-dihydropyridine-3-carboxylate
PubChem CID69248521
Molecular FormulaC30H41F2NO3Si
Molecular Weight529.74 g/mol
Exact Mass529.28
IUPAC Nameethyl 1-benzyl-4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-5,5-difluoro-2,6-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(CCCO[Si](C)(C)C(C)(C)C)cc2)C(F)(F)CN(Cc2ccccc2)C1
InChIInChI=1S/C30H41F2NO3Si/c1-7-35-28(34)26-21-33(20-24-12-9-8-10-13-24)22-30(31,32)27(26)25-17-15-23(16-18-25)14-11-19-36-37(5,6)29(2,3)4/h8-10,12-13,15-18H,7,11,14,19-22H2,1-6H3
InChIKeyNSRUQHNZILBTII-UHFFFAOYSA-N
XLogP7.11
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.74
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-5,5-difluoro-2,6-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl 1-benzyl-4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-5,5-difluoro-2,6-dihydropyridine-3-carboxylate (CID 69248521) is ethyl 1-benzyl-4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-5,5-difluoro-2,6-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-5,5-difluoro-2,6-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl 1-benzyl-4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-5,5-difluoro-2,6-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(c2ccc(CCCO[Si](C)(C)C(C)(C)C)cc2)C(F)(F)CN(Cc2ccccc2)C1.
What is the InChIKey of ethyl 1-benzyl-4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-5,5-difluoro-2,6-dihydropyridine-3-carboxylate?
The InChIKey is NSRUQHNZILBTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41F2NO3Si/c1-7-35-28(34)26-21-33(20-24-12-9-8-10-13-24)22-30(31,32)27(26)25-17-15-23(16-18-25)14-11-19-36-37(5,6)29(2,3)4/h8-10,12-13,15-18H,7,11,14,19-22H2,1-6H3.
What are the key properties of ethyl 1-benzyl-4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-5,5-difluoro-2,6-dihydropyridine-3-carboxylate?
ethyl 1-benzyl-4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-5,5-difluoro-2,6-dihydropyridine-3-carboxylate has a molecular weight of 529.74 g/mol, XLogP of 7.11, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-5,5-difluoro-2,6-dihydropyridine-3-carboxylate is sourced from PubChem (CID 69248521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).