tert-butyl 2-[2,6-dimethyl-4-[(E)-3-oxo-3-[4-(2-pentylsulfanylethoxy)phenyl]prop-1-enyl]phenoxy]-2-methylpropanoate;(E)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-(2-pentylsulfanylethoxy)phenyl]prop-2-en-1-one

C56H74O8S2 — CID 158540628

IUPACtert-butyl 2-[2,6-dimethyl-4-[(E)-3-oxo-3-[4-(2-pentylsulfanylethoxy)phenyl]prop-1-enyl]phenoxy]-2-methylpropanoate;(E)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-(2-pentylsulfanylethoxy)phenyl]prop-2-en-1-one
SMILESCCCCCSCCOc1ccc(C(=O)/C=C/c2cc(C)c(O)c(C)c2)cc1.CCCCCSCCOc1ccc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)OC(C)(C)C)c(C)c2)cc1
InChIInChI=1S/C32H44O5S.C24H30O3S/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;1-4-5-6-14-28-15-13-27-22-10-8-21(9-11-22)23(25)12-7-20-16-18(2)24(26)19(3)17-20/h12-17,21-22H,9-11,18-20H2,1-8H3;7-12,16-17,26H,4-6,13-15H2,1-3H3/b17-12+;12-7+
InChIKeyHOLWTNSCPOLHCQ-CLFALJAKSA-N
MW939.33 g/mol
LogP14.21
Rot. Bonds25

About tert-butyl 2-[2,6-dimethyl-4-[(E)-3-oxo-3-[4-(2-pentylsulfanylethoxy)phenyl]prop-1-enyl]phenoxy]-2-methylpropanoate;(E)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-(2-pentylsulfanylethoxy)phenyl]prop-2-en-1-one

tert-butyl 2-[2,6-dimethyl-4-[(E)-3-oxo-3-[4-(2-pentylsulfanylethoxy)phenyl]prop-1-enyl]phenoxy]-2-methylpropanoate;(E)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-(2-pentylsulfanylethoxy)phenyl]prop-2-en-1-one (PubChem CID 158540628) has the molecular formula C56H74O8S2 and a molecular weight of 939.33 g/mol. Its IUPAC name is tert-butyl 2-[2,6-dimethyl-4-[(E)-3-oxo-3-[4-(2-pentylsulfanylethoxy)phenyl]prop-1-enyl]phenoxy]-2-methylpropanoate;(E)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-(2-pentylsulfanylethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Nametert-butyl 2-[2,6-dimethyl-4-[(E)-3-oxo-3-[4-(2-pentylsulfanylethoxy)phenyl]prop-1-enyl]phenoxy]-2-methylpropanoate;(E)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-(2-pentylsulfanylethoxy)phenyl]prop-2-en-1-one
PubChem CID158540628
Molecular FormulaC56H74O8S2
Molecular Weight939.33 g/mol
Exact Mass938.48
IUPAC Nametert-butyl 2-[2,6-dimethyl-4-[(E)-3-oxo-3-[4-(2-pentylsulfanylethoxy)phenyl]prop-1-enyl]phenoxy]-2-methylpropanoate;(E)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-(2-pentylsulfanylethoxy)phenyl]prop-2-en-1-one
SMILESCCCCCSCCOc1ccc(C(=O)/C=C/c2cc(C)c(O)c(C)c2)cc1.CCCCCSCCOc1ccc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)OC(C)(C)C)c(C)c2)cc1
InChIInChI=1S/C32H44O5S.C24H30O3S/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;1-4-5-6-14-28-15-13-27-22-10-8-21(9-11-22)23(25)12-7-20-16-18(2)24(26)19(3)17-20/h12-17,21-22H,9-11,18-20H2,1-8H3;7-12,16-17,26H,4-6,13-15H2,1-3H3/b17-12+;12-7+
InChIKeyHOLWTNSCPOLHCQ-CLFALJAKSA-N
XLogP14.21
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.33
LogP ≤ 514.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-[2,6-dimethyl-4-[(E)-3-oxo-3-[4-(2-pentylsulfanylethoxy)phenyl]prop-1-enyl]phenoxy]-2-methylpropanoate;(E)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-(2-pentylsulfanylethoxy)phenyl]prop-2-en-1-one with MolForge

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Related Compounds

tert-butyl 2-[4-[3-[4-(2-cyclohexylsulfanylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate
CID 67216982
(E)-1-(4-hexoxyphenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one
CID 59733703
tert-butyl 2-[4-[(E)-3-[4-(2-cyclohexylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[4-[(E)-3-[4-(2-cyclohexylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 161301282
tert-butyl 2-[4-[3-(2-hexoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate
CID 91141712
tert-butyl 2-[4-[(E)-3-(3,5-dimethyl-4-nitrosophenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate
CID 143084082
tert-butyl 2-[4-[(E)-3-(4-methoxy-3-methylphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[4-[(E)-3-(4-methoxy-3-methylphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 158900701
3-(4-henicosylsulfanylphenyl)-1-(4-heptoxyphenyl)prop-2-en-1-one
CID 70379754
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
(E)-3-(3,5-dimethoxyphenyl)-1-(4-pentoxyphenyl)prop-2-en-1-one
CID 70291591
propan-2-yl 2-[4-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate
CID 89356556
1-(4-butylsulfanylphenyl)-3-(4-docosoxyphenyl)prop-2-en-1-one
CID 70379377
ethyl 2-[4-[3-(2-hexoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate
CID 142722211

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2,6-dimethyl-4-[(E)-3-oxo-3-[4-(2-pentylsulfanylethoxy)phenyl]prop-1-enyl]phenoxy]-2-methylpropanoate;(E)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-(2-pentylsulfanylethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of tert-butyl 2-[2,6-dimethyl-4-[(E)-3-oxo-3-[4-(2-pentylsulfanylethoxy)phenyl]prop-1-enyl]phenoxy]-2-methylpropanoate;(E)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-(2-pentylsulfanylethoxy)phenyl]prop-2-en-1-one (CID 158540628) is tert-butyl 2-[2,6-dimethyl-4-[(E)-3-oxo-3-[4-(2-pentylsulfanylethoxy)phenyl]prop-1-enyl]phenoxy]-2-methylpropanoate;(E)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-(2-pentylsulfanylethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for tert-butyl 2-[2,6-dimethyl-4-[(E)-3-oxo-3-[4-(2-pentylsulfanylethoxy)phenyl]prop-1-enyl]phenoxy]-2-methylpropanoate;(E)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-(2-pentylsulfanylethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for tert-butyl 2-[2,6-dimethyl-4-[(E)-3-oxo-3-[4-(2-pentylsulfanylethoxy)phenyl]prop-1-enyl]phenoxy]-2-methylpropanoate;(E)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-(2-pentylsulfanylethoxy)phenyl]prop-2-en-1-one is CCCCCSCCOc1ccc(C(=O)/C=C/c2cc(C)c(O)c(C)c2)cc1.CCCCCSCCOc1ccc(C(=O)/C=C/c2cc(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-[(E)-3-oxo-3-[4-(2-pentylsulfanylethoxy)phenyl]prop-1-enyl]phenoxy]-2-methylpropanoate;(E)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-(2-pentylsulfanylethoxy)phenyl]prop-2-en-1-one?
The InChIKey is HOLWTNSCPOLHCQ-CLFALJAKSA-N. The full InChI is InChI=1S/C32H44O5S.C24H30O3S/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;1-4-5-6-14-28-15-13-27-22-10-8-21(9-11-22)23(25)12-7-20-16-18(2)24(26)19(3)17-20/h12-17,21-22H,9-11,18-20H2,1-8H3;7-12,16-17,26H,4-6,13-15H2,1-3H3/b17-12+;12-7+.
What are the key properties of tert-butyl 2-[2,6-dimethyl-4-[(E)-3-oxo-3-[4-(2-pentylsulfanylethoxy)phenyl]prop-1-enyl]phenoxy]-2-methylpropanoate;(E)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-(2-pentylsulfanylethoxy)phenyl]prop-2-en-1-one?
tert-butyl 2-[2,6-dimethyl-4-[(E)-3-oxo-3-[4-(2-pentylsulfanylethoxy)phenyl]prop-1-enyl]phenoxy]-2-methylpropanoate;(E)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-(2-pentylsulfanylethoxy)phenyl]prop-2-en-1-one has a molecular weight of 939.33 g/mol, XLogP of 14.21, 25 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2,6-dimethyl-4-[(E)-3-oxo-3-[4-(2-pentylsulfanylethoxy)phenyl]prop-1-enyl]phenoxy]-2-methylpropanoate;(E)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-(2-pentylsulfanylethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 158540628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).