tert-butyl 2-[4-[(E)-3-[4-(2-cyclohexylsulfanylethoxy)-3,5-dimethylphenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate

C35H48O5S — CID 11387660

IUPACtert-butyl 2-[4-[(E)-3-[4-(2-cyclohexylsulfanylethoxy)-3,5-dimethylphenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate
SMILESCc1cc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)OC(C)(C)C)c(C)c2)cc(C)c1OCCSC1CCCCC1
InChIInChI=1S/C35H48O5S/c1-23-19-27(20-24(2)32(23)39-35(8,9)33(37)40-34(5,6)7)15-16-30(36)28-21-25(3)31(26(4)22-28)38-17-18-41-29-13-11-10-12-14-29/h15-16,19-22,29H,10-14,17-18H2,1-9H3/b16-15+
InChIKeyQFZZVCOXXWTDJL-FOCLMDBBSA-N
MW580.83 g/mol
LogP8.76
Rot. Bonds11

About tert-butyl 2-[4-[(E)-3-[4-(2-cyclohexylsulfanylethoxy)-3,5-dimethylphenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate

tert-butyl 2-[4-[(E)-3-[4-(2-cyclohexylsulfanylethoxy)-3,5-dimethylphenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate (PubChem CID 11387660) has the molecular formula C35H48O5S and a molecular weight of 580.83 g/mol. Its IUPAC name is tert-butyl 2-[4-[(E)-3-[4-(2-cyclohexylsulfanylethoxy)-3,5-dimethylphenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[(E)-3-[4-(2-cyclohexylsulfanylethoxy)-3,5-dimethylphenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate
PubChem CID11387660
Molecular FormulaC35H48O5S
Molecular Weight580.83 g/mol
Exact Mass580.32
IUPAC Nametert-butyl 2-[4-[(E)-3-[4-(2-cyclohexylsulfanylethoxy)-3,5-dimethylphenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate
SMILESCc1cc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)OC(C)(C)C)c(C)c2)cc(C)c1OCCSC1CCCCC1
InChIInChI=1S/C35H48O5S/c1-23-19-27(20-24(2)32(23)39-35(8,9)33(37)40-34(5,6)7)15-16-30(36)28-21-25(3)31(26(4)22-28)38-17-18-41-29-13-11-10-12-14-29/h15-16,19-22,29H,10-14,17-18H2,1-9H3/b16-15+
InChIKeyQFZZVCOXXWTDJL-FOCLMDBBSA-N
XLogP8.76
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.83
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 2-[4-[(E)-3-[4-(2-cyclohexylsulfanylethoxy)-3,5-dimethylphenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(E)-3-[4-(2-cyclohexylsulfanylethoxy)-3,5-dimethylphenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate?
The IUPAC name of tert-butyl 2-[4-[(E)-3-[4-(2-cyclohexylsulfanylethoxy)-3,5-dimethylphenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate (CID 11387660) is tert-butyl 2-[4-[(E)-3-[4-(2-cyclohexylsulfanylethoxy)-3,5-dimethylphenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-[4-[(E)-3-[4-(2-cyclohexylsulfanylethoxy)-3,5-dimethylphenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-[4-[(E)-3-[4-(2-cyclohexylsulfanylethoxy)-3,5-dimethylphenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate is Cc1cc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)OC(C)(C)C)c(C)c2)cc(C)c1OCCSC1CCCCC1.
What is the InChIKey of tert-butyl 2-[4-[(E)-3-[4-(2-cyclohexylsulfanylethoxy)-3,5-dimethylphenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate?
The InChIKey is QFZZVCOXXWTDJL-FOCLMDBBSA-N. The full InChI is InChI=1S/C35H48O5S/c1-23-19-27(20-24(2)32(23)39-35(8,9)33(37)40-34(5,6)7)15-16-30(36)28-21-25(3)31(26(4)22-28)38-17-18-41-29-13-11-10-12-14-29/h15-16,19-22,29H,10-14,17-18H2,1-9H3/b16-15+.
What are the key properties of tert-butyl 2-[4-[(E)-3-[4-(2-cyclohexylsulfanylethoxy)-3,5-dimethylphenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate?
tert-butyl 2-[4-[(E)-3-[4-(2-cyclohexylsulfanylethoxy)-3,5-dimethylphenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate has a molecular weight of 580.83 g/mol, XLogP of 8.76, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[(E)-3-[4-(2-cyclohexylsulfanylethoxy)-3,5-dimethylphenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate is sourced from PubChem (CID 11387660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).