ethyl 1-[4-[4-[4-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate

C38H47NO4Si — CID 66580085

IUPACethyl 1-[4-[4-[4-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4C(CCCc4ccccc4)O[Si](C)(C)C(C)(C)C)cc3)cc2)CC1
InChIInChI=1S/C38H47NO4Si/c1-8-41-36(40)38(25-26-38)32-23-21-30(22-24-32)29-17-19-31(20-18-29)35-34(27(2)39-42-35)33(43-44(6,7)37(3,4)5)16-12-15-28-13-10-9-11-14-28/h9-11,13-14,17-24,33H,8,12,15-16,25-26H2,1-7H3
InChIKeyXDIBJLRGJBSDNW-UHFFFAOYSA-N
MW609.88 g/mol
LogP10.00
Rot. Bonds12

About ethyl 1-[4-[4-[4-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate

ethyl 1-[4-[4-[4-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 66580085) has the molecular formula C38H47NO4Si and a molecular weight of 609.88 g/mol. Its IUPAC name is ethyl 1-[4-[4-[4-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[4-[4-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
PubChem CID66580085
Molecular FormulaC38H47NO4Si
Molecular Weight609.88 g/mol
Exact Mass609.33
IUPAC Nameethyl 1-[4-[4-[4-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4C(CCCc4ccccc4)O[Si](C)(C)C(C)(C)C)cc3)cc2)CC1
InChIInChI=1S/C38H47NO4Si/c1-8-41-36(40)38(25-26-38)32-23-21-30(22-24-32)29-17-19-31(20-18-29)35-34(27(2)39-42-35)33(43-44(6,7)37(3,4)5)16-12-15-28-13-10-9-11-14-28/h9-11,13-14,17-24,33H,8,12,15-16,25-26H2,1-7H3
InChIKeyXDIBJLRGJBSDNW-UHFFFAOYSA-N
XLogP10.00
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.88
LogP ≤ 510.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[4-[4-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[4-[4-[4-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (CID 66580085) is ethyl 1-[4-[4-[4-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[4-[4-[4-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[4-[4-[4-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4C(CCCc4ccccc4)O[Si](C)(C)C(C)(C)C)cc3)cc2)CC1.
What is the InChIKey of ethyl 1-[4-[4-[4-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is XDIBJLRGJBSDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47NO4Si/c1-8-41-36(40)38(25-26-38)32-23-21-30(22-24-32)29-17-19-31(20-18-29)35-34(27(2)39-42-35)33(43-44(6,7)37(3,4)5)16-12-15-28-13-10-9-11-14-28/h9-11,13-14,17-24,33H,8,12,15-16,25-26H2,1-7H3.
What are the key properties of ethyl 1-[4-[4-[4-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
ethyl 1-[4-[4-[4-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 609.88 g/mol, XLogP of 10.00, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[4-[4-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 66580085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).