4-(2-methylphenyl)-4-[3-(thiophen-3-ylmethoxy)phenoxy]butanoic acid

C22H22O4S — CID 10571971

IUPAC4-(2-methylphenyl)-4-[3-(thiophen-3-ylmethoxy)phenoxy]butanoic acid
SMILESCc1ccccc1C(CCC(=O)O)Oc1cccc(OCc2ccsc2)c1
InChIInChI=1S/C22H22O4S/c1-16-5-2-3-8-20(16)21(9-10-22(23)24)26-19-7-4-6-18(13-19)25-14-17-11-12-27-15-17/h2-8,11-13,15,21H,9-10,14H2,1H3,(H,23,24)
InChIKeyKZBXOROUKAHGMY-UHFFFAOYSA-N
MW382.48 g/mol
LogP5.62
Rot. Bonds9

About 4-(2-methylphenyl)-4-[3-(thiophen-3-ylmethoxy)phenoxy]butanoic acid

4-(2-methylphenyl)-4-[3-(thiophen-3-ylmethoxy)phenoxy]butanoic acid (PubChem CID 10571971) has the molecular formula C22H22O4S and a molecular weight of 382.48 g/mol. Its IUPAC name is 4-(2-methylphenyl)-4-[3-(thiophen-3-ylmethoxy)phenoxy]butanoic acid.

Molecular Properties

Compound Name4-(2-methylphenyl)-4-[3-(thiophen-3-ylmethoxy)phenoxy]butanoic acid
PubChem CID10571971
Molecular FormulaC22H22O4S
Molecular Weight382.48 g/mol
Exact Mass382.12
IUPAC Name4-(2-methylphenyl)-4-[3-(thiophen-3-ylmethoxy)phenoxy]butanoic acid
SMILESCc1ccccc1C(CCC(=O)O)Oc1cccc(OCc2ccsc2)c1
InChIInChI=1S/C22H22O4S/c1-16-5-2-3-8-20(16)21(9-10-22(23)24)26-19-7-4-6-18(13-19)25-14-17-11-12-27-15-17/h2-8,11-13,15,21H,9-10,14H2,1H3,(H,23,24)
InChIKeyKZBXOROUKAHGMY-UHFFFAOYSA-N
XLogP5.62
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.48
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
4-{2-(2-Carboxyethyl)-3-[6-(5-thiophen-3-ylbiphenyl-3-yloxy)-hexyl]phenoxy}butyric Acid
CID 25192174
4-{2-(2-Carboxy-ethyl)-3-[6-(3,5-di-thiophen-3-yl-phenoxy)-hexyl]-phenoxy}-butyric acid
CID 25192326
3-(4-Butoxyphenyl)-3-(thiophen-2-yl)propanoic acid
CID 16737695
[2-Cyano-5-(thiophen-3-ylmethoxy)-phenoxy]-o-tolyl-acetic acid
CID 9951753
(R)-4-[2-Cyano-5-(thiophen-3-ylmethoxy)-phenoxy]-4-o-tolyl-butyric acid
CID 9953204
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
(S)-4-[2-Cyano-5-(thiophen-3-ylmethoxy)-phenoxy]-4-o-tolyl-butyric acid
CID 10669120
4-[2-Acetyl-5-(thiophen-3-ylmethoxy)-phenoxy]-4-o-tolyl-butyric acid
CID 11796594
5-Oxo-5-[3-(thiophen-3-ylmethoxy)-phenyl]-4-o-tolyl-pentanoic acid
CID 15304942
3-{2-[4-(2-Benzyloxy-phenyl)-thiophen-2-yl]-phenyl}-propionic acid
CID 21362879

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylphenyl)-4-[3-(thiophen-3-ylmethoxy)phenoxy]butanoic acid?
The IUPAC name of 4-(2-methylphenyl)-4-[3-(thiophen-3-ylmethoxy)phenoxy]butanoic acid (CID 10571971) is 4-(2-methylphenyl)-4-[3-(thiophen-3-ylmethoxy)phenoxy]butanoic acid.
What is the SMILES notation for 4-(2-methylphenyl)-4-[3-(thiophen-3-ylmethoxy)phenoxy]butanoic acid?
The canonical SMILES for 4-(2-methylphenyl)-4-[3-(thiophen-3-ylmethoxy)phenoxy]butanoic acid is Cc1ccccc1C(CCC(=O)O)Oc1cccc(OCc2ccsc2)c1.
What is the InChIKey of 4-(2-methylphenyl)-4-[3-(thiophen-3-ylmethoxy)phenoxy]butanoic acid?
The InChIKey is KZBXOROUKAHGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O4S/c1-16-5-2-3-8-20(16)21(9-10-22(23)24)26-19-7-4-6-18(13-19)25-14-17-11-12-27-15-17/h2-8,11-13,15,21H,9-10,14H2,1H3,(H,23,24).
What are the key properties of 4-(2-methylphenyl)-4-[3-(thiophen-3-ylmethoxy)phenoxy]butanoic acid?
4-(2-methylphenyl)-4-[3-(thiophen-3-ylmethoxy)phenoxy]butanoic acid has a molecular weight of 382.48 g/mol, XLogP of 5.62, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylphenyl)-4-[3-(thiophen-3-ylmethoxy)phenoxy]butanoic acid is sourced from PubChem (CID 10571971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).