4-(2-methylphenyl)-5-oxo-5-[3-(thiophen-3-ylmethoxy)phenyl]pentanoic acid

C23H22O4S — CID 15304942

IUPAC4-(2-methylphenyl)-5-oxo-5-[3-(thiophen-3-ylmethoxy)phenyl]pentanoic acid
SMILESCc1ccccc1C(CCC(=O)O)C(=O)c1cccc(OCc2ccsc2)c1
InChIInChI=1S/C23H22O4S/c1-16-5-2-3-8-20(16)21(9-10-22(24)25)23(26)18-6-4-7-19(13-18)27-14-17-11-12-28-15-17/h2-8,11-13,15,21H,9-10,14H2,1H3,(H,24,25)
InChIKeyDHSRZCIYOWGXNT-UHFFFAOYSA-N
MW394.49 g/mol
LogP5.47
Rot. Bonds9

About 4-(2-methylphenyl)-5-oxo-5-[3-(thiophen-3-ylmethoxy)phenyl]pentanoic acid

4-(2-methylphenyl)-5-oxo-5-[3-(thiophen-3-ylmethoxy)phenyl]pentanoic acid (PubChem CID 15304942) has the molecular formula C23H22O4S and a molecular weight of 394.49 g/mol. Its IUPAC name is 4-(2-methylphenyl)-5-oxo-5-[3-(thiophen-3-ylmethoxy)phenyl]pentanoic acid.

Molecular Properties

Compound Name4-(2-methylphenyl)-5-oxo-5-[3-(thiophen-3-ylmethoxy)phenyl]pentanoic acid
PubChem CID15304942
Molecular FormulaC23H22O4S
Molecular Weight394.49 g/mol
Exact Mass394.12
IUPAC Name4-(2-methylphenyl)-5-oxo-5-[3-(thiophen-3-ylmethoxy)phenyl]pentanoic acid
SMILESCc1ccccc1C(CCC(=O)O)C(=O)c1cccc(OCc2ccsc2)c1
InChIInChI=1S/C23H22O4S/c1-16-5-2-3-8-20(16)21(9-10-22(24)25)23(26)18-6-4-7-19(13-18)27-14-17-11-12-28-15-17/h2-8,11-13,15,21H,9-10,14H2,1H3,(H,24,25)
InChIKeyDHSRZCIYOWGXNT-UHFFFAOYSA-N
XLogP5.47
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.49
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylphenyl)-5-oxo-5-[3-(thiophen-3-ylmethoxy)phenyl]pentanoic acid?
The IUPAC name of 4-(2-methylphenyl)-5-oxo-5-[3-(thiophen-3-ylmethoxy)phenyl]pentanoic acid (CID 15304942) is 4-(2-methylphenyl)-5-oxo-5-[3-(thiophen-3-ylmethoxy)phenyl]pentanoic acid.
What is the SMILES notation for 4-(2-methylphenyl)-5-oxo-5-[3-(thiophen-3-ylmethoxy)phenyl]pentanoic acid?
The canonical SMILES for 4-(2-methylphenyl)-5-oxo-5-[3-(thiophen-3-ylmethoxy)phenyl]pentanoic acid is Cc1ccccc1C(CCC(=O)O)C(=O)c1cccc(OCc2ccsc2)c1.
What is the InChIKey of 4-(2-methylphenyl)-5-oxo-5-[3-(thiophen-3-ylmethoxy)phenyl]pentanoic acid?
The InChIKey is DHSRZCIYOWGXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O4S/c1-16-5-2-3-8-20(16)21(9-10-22(24)25)23(26)18-6-4-7-19(13-18)27-14-17-11-12-28-15-17/h2-8,11-13,15,21H,9-10,14H2,1H3,(H,24,25).
What are the key properties of 4-(2-methylphenyl)-5-oxo-5-[3-(thiophen-3-ylmethoxy)phenyl]pentanoic acid?
4-(2-methylphenyl)-5-oxo-5-[3-(thiophen-3-ylmethoxy)phenyl]pentanoic acid has a molecular weight of 394.49 g/mol, XLogP of 5.47, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylphenyl)-5-oxo-5-[3-(thiophen-3-ylmethoxy)phenyl]pentanoic acid is sourced from PubChem (CID 15304942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).