tert-butyl 2-[2,6-dimethyl-4-[3-oxo-3-[4-(2-pentylsulfanylethoxy)phenyl]prop-1-enyl]phenoxy]-2-methylpropanoate

C32H44O5S — CID 67216987

IUPACtert-butyl 2-[2,6-dimethyl-4-[3-oxo-3-[4-(2-pentylsulfanylethoxy)phenyl]prop-1-enyl]phenoxy]-2-methylpropanoate
SMILESCCCCCSCCOc1ccc(C(=O)C=Cc2cc(C)c(OC(C)(C)C(=O)OC(C)(C)C)c(C)c2)cc1
InChIInChI=1S/C32H44O5S/c1-9-10-11-19-38-20-18-35-27-15-13-26(14-16-27)28(33)17-12-25-21-23(2)29(24(3)22-25)36-32(7,8)30(34)37-31(4,5)6/h12-17,21-22H,9-11,18-20H2,1-8H3
InChIKeyOEWVRQZVTQWGSN-UHFFFAOYSA-N
MW540.77 g/mol
LogP8.00
Rot. Bonds14

About tert-butyl 2-[2,6-dimethyl-4-[3-oxo-3-[4-(2-pentylsulfanylethoxy)phenyl]prop-1-enyl]phenoxy]-2-methylpropanoate

tert-butyl 2-[2,6-dimethyl-4-[3-oxo-3-[4-(2-pentylsulfanylethoxy)phenyl]prop-1-enyl]phenoxy]-2-methylpropanoate (PubChem CID 67216987) has the molecular formula C32H44O5S and a molecular weight of 540.77 g/mol. Its IUPAC name is tert-butyl 2-[2,6-dimethyl-4-[3-oxo-3-[4-(2-pentylsulfanylethoxy)phenyl]prop-1-enyl]phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[2,6-dimethyl-4-[3-oxo-3-[4-(2-pentylsulfanylethoxy)phenyl]prop-1-enyl]phenoxy]-2-methylpropanoate
PubChem CID67216987
Molecular FormulaC32H44O5S
Molecular Weight540.77 g/mol
Exact Mass540.29
IUPAC Nametert-butyl 2-[2,6-dimethyl-4-[3-oxo-3-[4-(2-pentylsulfanylethoxy)phenyl]prop-1-enyl]phenoxy]-2-methylpropanoate
SMILESCCCCCSCCOc1ccc(C(=O)C=Cc2cc(C)c(OC(C)(C)C(=O)OC(C)(C)C)c(C)c2)cc1
InChIInChI=1S/C32H44O5S/c1-9-10-11-19-38-20-18-35-27-15-13-26(14-16-27)28(33)17-12-25-21-23(2)29(24(3)22-25)36-32(7,8)30(34)37-31(4,5)6/h12-17,21-22H,9-11,18-20H2,1-8H3
InChIKeyOEWVRQZVTQWGSN-UHFFFAOYSA-N
XLogP8.00
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.77
LogP ≤ 58.00
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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2,6-dimethyl-4-[3-oxo-3-[4-(2-pentylsulfanylethoxy)phenyl]prop-1-enyl]phenoxy]-2-methylpropanoate?
The IUPAC name of tert-butyl 2-[2,6-dimethyl-4-[3-oxo-3-[4-(2-pentylsulfanylethoxy)phenyl]prop-1-enyl]phenoxy]-2-methylpropanoate (CID 67216987) is tert-butyl 2-[2,6-dimethyl-4-[3-oxo-3-[4-(2-pentylsulfanylethoxy)phenyl]prop-1-enyl]phenoxy]-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-[2,6-dimethyl-4-[3-oxo-3-[4-(2-pentylsulfanylethoxy)phenyl]prop-1-enyl]phenoxy]-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-[2,6-dimethyl-4-[3-oxo-3-[4-(2-pentylsulfanylethoxy)phenyl]prop-1-enyl]phenoxy]-2-methylpropanoate is CCCCCSCCOc1ccc(C(=O)C=Cc2cc(C)c(OC(C)(C)C(=O)OC(C)(C)C)c(C)c2)cc1.
What is the InChIKey of tert-butyl 2-[2,6-dimethyl-4-[3-oxo-3-[4-(2-pentylsulfanylethoxy)phenyl]prop-1-enyl]phenoxy]-2-methylpropanoate?
The InChIKey is OEWVRQZVTQWGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44O5S/c1-9-10-11-19-38-20-18-35-27-15-13-26(14-16-27)28(33)17-12-25-21-23(2)29(24(3)22-25)36-32(7,8)30(34)37-31(4,5)6/h12-17,21-22H,9-11,18-20H2,1-8H3.
What are the key properties of tert-butyl 2-[2,6-dimethyl-4-[3-oxo-3-[4-(2-pentylsulfanylethoxy)phenyl]prop-1-enyl]phenoxy]-2-methylpropanoate?
tert-butyl 2-[2,6-dimethyl-4-[3-oxo-3-[4-(2-pentylsulfanylethoxy)phenyl]prop-1-enyl]phenoxy]-2-methylpropanoate has a molecular weight of 540.77 g/mol, XLogP of 8.00, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2,6-dimethyl-4-[3-oxo-3-[4-(2-pentylsulfanylethoxy)phenyl]prop-1-enyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 67216987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).