3-[4-[3-[2-(1-benzothiophene-2-carbonyl)-4-ethylphenoxy]butoxy]-2-methylphenyl]propanoic acid

C31H32O5S — CID 58753835

IUPAC3-[4-[3-[2-(1-benzothiophene-2-carbonyl)-4-ethylphenoxy]butoxy]-2-methylphenyl]propanoic acid
SMILESCCc1ccc(OC(C)CCOc2ccc(CCC(=O)O)c(C)c2)c(C(=O)c2cc3ccccc3s2)c1
InChIInChI=1S/C31H32O5S/c1-4-22-9-13-27(26(18-22)31(34)29-19-24-7-5-6-8-28(24)37-29)36-21(3)15-16-35-25-12-10-23(20(2)17-25)11-14-30(32)33/h5-10,12-13,17-19,21H,4,11,14-16H2,1-3H3,(H,32,33)
InChIKeyROEQZZZBGBINMK-UHFFFAOYSA-N
MW516.66 g/mol
LogP7.26
Rot. Bonds12

About 3-[4-[3-[2-(1-benzothiophene-2-carbonyl)-4-ethylphenoxy]butoxy]-2-methylphenyl]propanoic acid

3-[4-[3-[2-(1-benzothiophene-2-carbonyl)-4-ethylphenoxy]butoxy]-2-methylphenyl]propanoic acid (PubChem CID 58753835) has the molecular formula C31H32O5S and a molecular weight of 516.66 g/mol. Its IUPAC name is 3-[4-[3-[2-(1-benzothiophene-2-carbonyl)-4-ethylphenoxy]butoxy]-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-[2-(1-benzothiophene-2-carbonyl)-4-ethylphenoxy]butoxy]-2-methylphenyl]propanoic acid
PubChem CID58753835
Molecular FormulaC31H32O5S
Molecular Weight516.66 g/mol
Exact Mass516.20
IUPAC Name3-[4-[3-[2-(1-benzothiophene-2-carbonyl)-4-ethylphenoxy]butoxy]-2-methylphenyl]propanoic acid
SMILESCCc1ccc(OC(C)CCOc2ccc(CCC(=O)O)c(C)c2)c(C(=O)c2cc3ccccc3s2)c1
InChIInChI=1S/C31H32O5S/c1-4-22-9-13-27(26(18-22)31(34)29-19-24-7-5-6-8-28(24)37-29)36-21(3)15-16-35-25-12-10-23(20(2)17-25)11-14-30(32)33/h5-10,12-13,17-19,21H,4,11,14-16H2,1-3H3,(H,32,33)
InChIKeyROEQZZZBGBINMK-UHFFFAOYSA-N
XLogP7.26
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.66
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[(3R)-3-[4-ethyl-2-(N-methoxy-C-phenylcarbonimidoyl)phenoxy]butoxy]-2-methylphenyl]propanoic acid
CID 87922701
3-[4-[(3R)-3-(3-benzoylnaphthalen-2-yl)oxybutoxy]-2-methylphenyl]propanoic acid
CID 58753628
3-[4-[3-[2-benzoyl-4-(trifluoromethoxy)phenoxy]butoxy]-2-methylphenyl]propanoic acid
CID 58753678
3-[4-[(2R)-4-(4-ethyl-2-phenoxyphenoxy)butan-2-yl]oxy-2-methylphenyl]propanoic acid
CID 58753729
3-[4-[(3R)-3-(2-benzoyl-4,5-dichlorophenoxy)butoxy]-2-methylphenyl]propanoic acid
CID 58753703
methyl 3-[4-[(3R)-3-[4-ethyl-2-(2-phenylpropan-2-yl)phenoxy]butoxy]-2-methylphenyl]propanoate
CID 58753955
3-[2-methyl-4-[(3R)-3-quinolin-8-yloxybutoxy]phenyl]propanoic acid
CID 58753891
3-[4-[1-(2-benzoyl-4-ethylphenoxy)pentan-2-yloxy]-2-methylphenyl]propanoic acid
CID 91271731
3-[2-methyl-4-[(3R)-3-(2-phenoxy-4-propan-2-ylphenoxy)butoxy]phenyl]propanoic acid
CID 11784494
[5-ethyl-2-[4-[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenoxy]butan-2-yloxy]phenyl]-phenylmethanone;formic acid
CID 143007374
3-[4-[(3R)-3-(4-ethyl-2-phenoxyphenoxy)butyl]sulfanyl-2-methylphenyl]propanoic acid
CID 58753855
methyl 3-[2-methyl-4-[3-[2-(thiophene-2-carbonyl)-4-(trifluoromethoxy)phenoxy]butoxy]phenyl]propanoate
CID 58753765

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[2-(1-benzothiophene-2-carbonyl)-4-ethylphenoxy]butoxy]-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[4-[3-[2-(1-benzothiophene-2-carbonyl)-4-ethylphenoxy]butoxy]-2-methylphenyl]propanoic acid (CID 58753835) is 3-[4-[3-[2-(1-benzothiophene-2-carbonyl)-4-ethylphenoxy]butoxy]-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-[2-(1-benzothiophene-2-carbonyl)-4-ethylphenoxy]butoxy]-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-[2-(1-benzothiophene-2-carbonyl)-4-ethylphenoxy]butoxy]-2-methylphenyl]propanoic acid is CCc1ccc(OC(C)CCOc2ccc(CCC(=O)O)c(C)c2)c(C(=O)c2cc3ccccc3s2)c1.
What is the InChIKey of 3-[4-[3-[2-(1-benzothiophene-2-carbonyl)-4-ethylphenoxy]butoxy]-2-methylphenyl]propanoic acid?
The InChIKey is ROEQZZZBGBINMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32O5S/c1-4-22-9-13-27(26(18-22)31(34)29-19-24-7-5-6-8-28(24)37-29)36-21(3)15-16-35-25-12-10-23(20(2)17-25)11-14-30(32)33/h5-10,12-13,17-19,21H,4,11,14-16H2,1-3H3,(H,32,33).
What are the key properties of 3-[4-[3-[2-(1-benzothiophene-2-carbonyl)-4-ethylphenoxy]butoxy]-2-methylphenyl]propanoic acid?
3-[4-[3-[2-(1-benzothiophene-2-carbonyl)-4-ethylphenoxy]butoxy]-2-methylphenyl]propanoic acid has a molecular weight of 516.66 g/mol, XLogP of 7.26, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[2-(1-benzothiophene-2-carbonyl)-4-ethylphenoxy]butoxy]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 58753835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).