3-[4-[[3-(2-methylphenyl)-1-benzothiophen-5-yl]oxymethyl]phenyl]propanoic acid

C25H22O3S — CID 121268431

IUPAC3-[4-[[3-(2-methylphenyl)-1-benzothiophen-5-yl]oxymethyl]phenyl]propanoic acid
SMILESCc1ccccc1-c1csc2ccc(OCc3ccc(CCC(=O)O)cc3)cc12
InChIInChI=1S/C25H22O3S/c1-17-4-2-3-5-21(17)23-16-29-24-12-11-20(14-22(23)24)28-15-19-8-6-18(7-9-19)10-13-25(26)27/h2-9,11-12,14,16H,10,13,15H2,1H3,(H,26,27)
InChIKeyJJMWCDYYERNKIK-UHFFFAOYSA-N
MW402.52 g/mol
LogP6.47
Rot. Bonds7

About 3-[4-[[3-(2-methylphenyl)-1-benzothiophen-5-yl]oxymethyl]phenyl]propanoic acid

3-[4-[[3-(2-methylphenyl)-1-benzothiophen-5-yl]oxymethyl]phenyl]propanoic acid (PubChem CID 121268431) has the molecular formula C25H22O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is 3-[4-[[3-(2-methylphenyl)-1-benzothiophen-5-yl]oxymethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-(2-methylphenyl)-1-benzothiophen-5-yl]oxymethyl]phenyl]propanoic acid
PubChem CID121268431
Molecular FormulaC25H22O3S
Molecular Weight402.52 g/mol
Exact Mass402.13
IUPAC Name3-[4-[[3-(2-methylphenyl)-1-benzothiophen-5-yl]oxymethyl]phenyl]propanoic acid
SMILESCc1ccccc1-c1csc2ccc(OCc3ccc(CCC(=O)O)cc3)cc12
InChIInChI=1S/C25H22O3S/c1-17-4-2-3-5-21(17)23-16-29-24-12-11-20(14-22(23)24)28-15-19-8-6-18(7-9-19)10-13-25(26)27/h2-9,11-12,14,16H,10,13,15H2,1H3,(H,26,27)
InChIKeyJJMWCDYYERNKIK-UHFFFAOYSA-N
XLogP6.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.52
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1S)-5-{3-[4-(thiophen-3-yl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110436
3-{2-[5-(2-Benzyloxy-phenyl)-thiophen-2-yl]-phenyl}-propionic acid
CID 10112486
3-{2-[5-(2-Benzyloxy-phenyl)-thiophen-3-yl]-phenyl}-propionic acid
CID 10158725
3-{2-[4-(2-Benzyloxy-phenyl)-thiophen-2-yl]-phenyl}-propionic acid
CID 21362879
3-{2-[5-(2-Benzyloxy-phenyl)-thiophen-3-yl]-phenyl}-2-methyl-propionic acid
CID 21362905
7-(4-Fluoro-2,6-dimethylbenzyloxy)-4-(thiophen-3-yl)-2-naphthoic acid
CID 42628974
3-(4-((R)-3-(4-ethyl-2-(thiophen-3-yl)phenoxy)butoxy)-2-methylphenyl)propanoic acid
CID 44439623
3-(4-((R)-3-(4-ethyl-2-(thiophen-2-yl)phenoxy)butoxy)-2-methylphenyl)propanoic acid
CID 44439624
7-(2,6-Dimethylbenzyloxy)-4-(thiophen-3-yl)-2-naphthoic acid
CID 54581994
3-(3-(Naphthalen-1-yloxy)propyl)benzo[b]thiophene-2-carboxylic acid
CID 71545164
3-(4-((4-(4-Ethylphenyl)thiophen-3-yl)methoxy)-2,3-dimethylphenyl)propanoic acid
CID 85471695
3-(4-[[3-(4-Ethylphenyl)-5-fluorothiophen-2-yl]methoxy]-2,3-dimethylphenyl)propanoic acid
CID 85472863

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(2-methylphenyl)-1-benzothiophen-5-yl]oxymethyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-(2-methylphenyl)-1-benzothiophen-5-yl]oxymethyl]phenyl]propanoic acid (CID 121268431) is 3-[4-[[3-(2-methylphenyl)-1-benzothiophen-5-yl]oxymethyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-(2-methylphenyl)-1-benzothiophen-5-yl]oxymethyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-(2-methylphenyl)-1-benzothiophen-5-yl]oxymethyl]phenyl]propanoic acid is Cc1ccccc1-c1csc2ccc(OCc3ccc(CCC(=O)O)cc3)cc12.
What is the InChIKey of 3-[4-[[3-(2-methylphenyl)-1-benzothiophen-5-yl]oxymethyl]phenyl]propanoic acid?
The InChIKey is JJMWCDYYERNKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O3S/c1-17-4-2-3-5-21(17)23-16-29-24-12-11-20(14-22(23)24)28-15-19-8-6-18(7-9-19)10-13-25(26)27/h2-9,11-12,14,16H,10,13,15H2,1H3,(H,26,27).
What are the key properties of 3-[4-[[3-(2-methylphenyl)-1-benzothiophen-5-yl]oxymethyl]phenyl]propanoic acid?
3-[4-[[3-(2-methylphenyl)-1-benzothiophen-5-yl]oxymethyl]phenyl]propanoic acid has a molecular weight of 402.52 g/mol, XLogP of 6.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(2-methylphenyl)-1-benzothiophen-5-yl]oxymethyl]phenyl]propanoic acid is sourced from PubChem (CID 121268431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).