3-[3-[2-[3-(3-ethoxy-2,2-dimethyl-3-oxopropyl)phenyl]-1,3-dithian-2-yl]phenyl]-2,2-dimethylpropanoic acid

C28H36O4S2 — CID 23431370

IUPAC3-[3-[2-[3-(3-ethoxy-2,2-dimethyl-3-oxopropyl)phenyl]-1,3-dithian-2-yl]phenyl]-2,2-dimethylpropanoic acid
SMILESCCOC(=O)C(C)(C)Cc1cccc(C2(c3cccc(CC(C)(C)C(=O)O)c3)SCCCS2)c1
InChIInChI=1S/C28H36O4S2/c1-6-32-25(31)27(4,5)19-21-11-8-13-23(17-21)28(33-14-9-15-34-28)22-12-7-10-20(16-22)18-26(2,3)24(29)30/h7-8,10-13,16-17H,6,9,14-15,18-19H2,1-5H3,(H,29,30)
InChIKeyOPTJMPZOSBPVJA-UHFFFAOYSA-N
MW500.73 g/mol
LogP6.54
Rot. Bonds9

About 3-[3-[2-[3-(3-ethoxy-2,2-dimethyl-3-oxopropyl)phenyl]-1,3-dithian-2-yl]phenyl]-2,2-dimethylpropanoic acid

3-[3-[2-[3-(3-ethoxy-2,2-dimethyl-3-oxopropyl)phenyl]-1,3-dithian-2-yl]phenyl]-2,2-dimethylpropanoic acid (PubChem CID 23431370) has the molecular formula C28H36O4S2 and a molecular weight of 500.73 g/mol. Its IUPAC name is 3-[3-[2-[3-(3-ethoxy-2,2-dimethyl-3-oxopropyl)phenyl]-1,3-dithian-2-yl]phenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-[2-[3-(3-ethoxy-2,2-dimethyl-3-oxopropyl)phenyl]-1,3-dithian-2-yl]phenyl]-2,2-dimethylpropanoic acid
PubChem CID23431370
Molecular FormulaC28H36O4S2
Molecular Weight500.73 g/mol
Exact Mass500.21
IUPAC Name3-[3-[2-[3-(3-ethoxy-2,2-dimethyl-3-oxopropyl)phenyl]-1,3-dithian-2-yl]phenyl]-2,2-dimethylpropanoic acid
SMILESCCOC(=O)C(C)(C)Cc1cccc(C2(c3cccc(CC(C)(C)C(=O)O)c3)SCCCS2)c1
InChIInChI=1S/C28H36O4S2/c1-6-32-25(31)27(4,5)19-21-11-8-13-23(17-21)28(33-14-9-15-34-28)22-12-7-10-20(16-22)18-26(2,3)24(29)30/h7-8,10-13,16-17H,6,9,14-15,18-19H2,1-5H3,(H,29,30)
InChIKeyOPTJMPZOSBPVJA-UHFFFAOYSA-N
XLogP6.54
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.73
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(3-ethylphenyl)-2,2-dimethylpropanoate
CID 129262497
3-(3-cyclopentyloxyphenyl)-2,2-dimethylpropanoic acid
CID 117410573
3-[3-[(1-methoxycyclopropyl)methyl]phenyl]-2,2-dimethylpropanoic acid
CID 117107914
2-[4-(3-ethoxy-2,2-dimethyl-3-oxopropyl)phenyl]acetic acid
CID 45116515
2,2-dimethyl-3-[3-(2,2,2-trifluoroethyl)phenyl]propanoic acid
CID 117404459
ethyl 2,2-dimethyl-3-thiophen-3-ylpropanoate
CID 176838352
2,2-dimethyl-3-[3-(thian-4-yl)phenyl]propanoic acid
CID 117446763
ethyl 2,2-dimethyl-3-(4-sulfanylphenyl)propanoate
CID 4114055
3-[3-(2-methoxypropan-2-yl)phenyl]-2,2-dimethylpropanoic acid
CID 117107885
3-[3-(diethylamino)phenyl]-2,2-dimethylpropanoic acid
CID 117376875
2-ethoxycarbonyl-2-[(3-hydroxyphenyl)methyl]butanoic acid
CID 113360470
benzyl 2,2-dimethyl-3-(3-phenylmethoxyphenyl)propanoate
CID 138549970

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[3-(3-ethoxy-2,2-dimethyl-3-oxopropyl)phenyl]-1,3-dithian-2-yl]phenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-[2-[3-(3-ethoxy-2,2-dimethyl-3-oxopropyl)phenyl]-1,3-dithian-2-yl]phenyl]-2,2-dimethylpropanoic acid (CID 23431370) is 3-[3-[2-[3-(3-ethoxy-2,2-dimethyl-3-oxopropyl)phenyl]-1,3-dithian-2-yl]phenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-[2-[3-(3-ethoxy-2,2-dimethyl-3-oxopropyl)phenyl]-1,3-dithian-2-yl]phenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-[2-[3-(3-ethoxy-2,2-dimethyl-3-oxopropyl)phenyl]-1,3-dithian-2-yl]phenyl]-2,2-dimethylpropanoic acid is CCOC(=O)C(C)(C)Cc1cccc(C2(c3cccc(CC(C)(C)C(=O)O)c3)SCCCS2)c1.
What is the InChIKey of 3-[3-[2-[3-(3-ethoxy-2,2-dimethyl-3-oxopropyl)phenyl]-1,3-dithian-2-yl]phenyl]-2,2-dimethylpropanoic acid?
The InChIKey is OPTJMPZOSBPVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O4S2/c1-6-32-25(31)27(4,5)19-21-11-8-13-23(17-21)28(33-14-9-15-34-28)22-12-7-10-20(16-22)18-26(2,3)24(29)30/h7-8,10-13,16-17H,6,9,14-15,18-19H2,1-5H3,(H,29,30).
What are the key properties of 3-[3-[2-[3-(3-ethoxy-2,2-dimethyl-3-oxopropyl)phenyl]-1,3-dithian-2-yl]phenyl]-2,2-dimethylpropanoic acid?
3-[3-[2-[3-(3-ethoxy-2,2-dimethyl-3-oxopropyl)phenyl]-1,3-dithian-2-yl]phenyl]-2,2-dimethylpropanoic acid has a molecular weight of 500.73 g/mol, XLogP of 6.54, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[3-(3-ethoxy-2,2-dimethyl-3-oxopropyl)phenyl]-1,3-dithian-2-yl]phenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 23431370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).