[4-[4-[3-[4-[(E)-2-(4-hydroxythian-4-yl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]methyl acetate

C35H42O3S — CID 172767333

IUPAC[4-[4-[3-[4-[(E)-2-(4-hydroxythian-4-yl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]methyl acetate
SMILESCCC(CC)(c1ccc(/C=C/C2(O)CCSCC2)c(C)c1)c1ccc(-c2ccc(COC(C)=O)cc2)c(C)c1
InChIInChI=1S/C35H42O3S/c1-6-35(7-2,31-13-12-29(25(3)22-31)16-17-34(37)18-20-39-21-19-34)32-14-15-33(26(4)23-32)30-10-8-28(9-11-30)24-38-27(5)36/h8-17,22-23,37H,6-7,18-21,24H2,1-5H3/b17-16+
InChIKeyMMJHMDSPLCGTKU-WUKNDPDISA-N
MW542.79 g/mol
LogP8.41
Rot. Bonds9

About [4-[4-[3-[4-[(E)-2-(4-hydroxythian-4-yl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]methyl acetate

[4-[4-[3-[4-[(E)-2-(4-hydroxythian-4-yl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]methyl acetate (PubChem CID 172767333) has the molecular formula C35H42O3S and a molecular weight of 542.79 g/mol. Its IUPAC name is [4-[4-[3-[4-[(E)-2-(4-hydroxythian-4-yl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]methyl acetate.

Molecular Properties

Compound Name[4-[4-[3-[4-[(E)-2-(4-hydroxythian-4-yl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]methyl acetate
PubChem CID172767333
Molecular FormulaC35H42O3S
Molecular Weight542.79 g/mol
Exact Mass542.29
IUPAC Name[4-[4-[3-[4-[(E)-2-(4-hydroxythian-4-yl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]methyl acetate
SMILESCCC(CC)(c1ccc(/C=C/C2(O)CCSCC2)c(C)c1)c1ccc(-c2ccc(COC(C)=O)cc2)c(C)c1
InChIInChI=1S/C35H42O3S/c1-6-35(7-2,31-13-12-29(25(3)22-31)16-17-34(37)18-20-39-21-19-34)32-14-15-33(26(4)23-32)30-10-8-28(9-11-30)24-38-27(5)36/h8-17,22-23,37H,6-7,18-21,24H2,1-5H3/b17-16+
InChIKeyMMJHMDSPLCGTKU-WUKNDPDISA-N
XLogP8.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.79
LogP ≤ 58.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid
CID 67064809
2-[4-[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid;methyl 2-[4-[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate
CID 158099883
ethane;2-[4-[2-methyl-4-[3-[3-methyl-4-[(E)-prop-1-enyl]phenyl]pentan-3-yl]phenyl]phenyl]acetic acid
CID 143366307
methyl 2-[5-[4-[3-[4-[(E)-2-(1-hydroxycyclopropyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate
CID 150611890
2-[6-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid
CID 67065025
1-[(E)-2-[4-[3-(4-amino-3-methylphenyl)pentan-3-yl]-2-methylphenyl]ethenyl]cyclohexan-1-ol
CID 89288795
2-[4-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]phenyl]acetic acid
CID 15941841
(E)-3-ethyl-1-[2-methyl-4-[3-[3-methyl-4-[4-(2-methylperoxyethyl)phenyl]phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol
CID 88968147
carbon dioxide;[6-[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]methyl formate;1-[(E)-2-[2-methyl-4-[3-[3-methyl-4-(5-propyl-2-pyridinyl)phenyl]pentan-3-yl]phenyl]ethenyl]cyclopentan-1-ol
CID 160653813
2-[[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propane-1,3-diol
CID 57483416
ethyl 6-[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoate
CID 58598599
ethyl 2-[6-[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate;1-[(E)-2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethenyl]cyclopentan-1-ol
CID 158395254

Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-[4-[(E)-2-(4-hydroxythian-4-yl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]methyl acetate?
The IUPAC name of [4-[4-[3-[4-[(E)-2-(4-hydroxythian-4-yl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]methyl acetate (CID 172767333) is [4-[4-[3-[4-[(E)-2-(4-hydroxythian-4-yl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]methyl acetate.
What is the SMILES notation for [4-[4-[3-[4-[(E)-2-(4-hydroxythian-4-yl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]methyl acetate?
The canonical SMILES for [4-[4-[3-[4-[(E)-2-(4-hydroxythian-4-yl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]methyl acetate is CCC(CC)(c1ccc(/C=C/C2(O)CCSCC2)c(C)c1)c1ccc(-c2ccc(COC(C)=O)cc2)c(C)c1.
What is the InChIKey of [4-[4-[3-[4-[(E)-2-(4-hydroxythian-4-yl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]methyl acetate?
The InChIKey is MMJHMDSPLCGTKU-WUKNDPDISA-N. The full InChI is InChI=1S/C35H42O3S/c1-6-35(7-2,31-13-12-29(25(3)22-31)16-17-34(37)18-20-39-21-19-34)32-14-15-33(26(4)23-32)30-10-8-28(9-11-30)24-38-27(5)36/h8-17,22-23,37H,6-7,18-21,24H2,1-5H3/b17-16+.
What are the key properties of [4-[4-[3-[4-[(E)-2-(4-hydroxythian-4-yl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]methyl acetate?
[4-[4-[3-[4-[(E)-2-(4-hydroxythian-4-yl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]methyl acetate has a molecular weight of 542.79 g/mol, XLogP of 8.41, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[3-[4-[(E)-2-(4-hydroxythian-4-yl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]methyl acetate is sourced from PubChem (CID 172767333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).