5-[3-(2-phenylmethoxyphenyl)propyl]thiophene-2-carboxylic acid

C21H20O3S — CID 67764114

IUPAC5-[3-(2-phenylmethoxyphenyl)propyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CCCc2ccccc2OCc2ccccc2)s1
InChIInChI=1S/C21H20O3S/c22-21(23)20-14-13-18(25-20)11-6-10-17-9-4-5-12-19(17)24-15-16-7-2-1-3-8-16/h1-5,7-9,12-14H,6,10-11,15H2,(H,22,23)
InChIKeyZLNQCBJAGMZFBN-UHFFFAOYSA-N
MW352.46 g/mol
LogP5.20
Rot. Bonds8

About 5-[3-(2-phenylmethoxyphenyl)propyl]thiophene-2-carboxylic acid

5-[3-(2-phenylmethoxyphenyl)propyl]thiophene-2-carboxylic acid (PubChem CID 67764114) has the molecular formula C21H20O3S and a molecular weight of 352.46 g/mol. Its IUPAC name is 5-[3-(2-phenylmethoxyphenyl)propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-(2-phenylmethoxyphenyl)propyl]thiophene-2-carboxylic acid
PubChem CID67764114
Molecular FormulaC21H20O3S
Molecular Weight352.46 g/mol
Exact Mass352.11
IUPAC Name5-[3-(2-phenylmethoxyphenyl)propyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CCCc2ccccc2OCc2ccccc2)s1
InChIInChI=1S/C21H20O3S/c22-21(23)20-14-13-18(25-20)11-6-10-17-9-4-5-12-19(17)24-15-16-7-2-1-3-8-16/h1-5,7-9,12-14H,6,10-11,15H2,(H,22,23)
InChIKeyZLNQCBJAGMZFBN-UHFFFAOYSA-N
XLogP5.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.46
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(2-phenylmethoxyphenyl)propyl]-1,3-thiazole-4-carboxylic acid
CID 18973803
3-oxo-6-(2-phenylmethoxyphenyl)hexanoic acid
CID 70435741
5-[(2-fluorophenoxy)methyl]thiophene-2-carboxylic acid
CID 55184546
4-(2-phenylmethoxyphenyl)butan-2-one
CID 82184665
methyl 2-hydroxy-4-[3-(2-phenylmethoxyphenyl)propyl]benzoate
CID 18973824
4-[3-(2-phenylmethoxyphenyl)propyl]morpholine
CID 170869183
7-(2-phenylmethoxyphenyl)heptane-1-sulfonyl chloride
CID 25017342
5-(2-phenylmethoxyphenyl)pentane-1-sulfonyl fluoride
CID 25017347
2-[3-(5-acetyl-2-phenylmethoxyphenyl)propyl]benzoic acid
CID 67659652
3-bromo-2-[2-(2-phenylmethoxyphenyl)ethyl]benzoic acid
CID 67659367
5-methyl-N-[2-oxo-2-[(2-phenylmethoxyphenyl)methylamino]ethyl]thiophene-2-carboxamide
CID 55854158
1-(1,3-benzodioxol-5-yl)-3-(2-phenylmethoxyphenyl)propan-1-one
CID 122366493

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-phenylmethoxyphenyl)propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-(2-phenylmethoxyphenyl)propyl]thiophene-2-carboxylic acid (CID 67764114) is 5-[3-(2-phenylmethoxyphenyl)propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-(2-phenylmethoxyphenyl)propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-(2-phenylmethoxyphenyl)propyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(CCCc2ccccc2OCc2ccccc2)s1.
What is the InChIKey of 5-[3-(2-phenylmethoxyphenyl)propyl]thiophene-2-carboxylic acid?
The InChIKey is ZLNQCBJAGMZFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O3S/c22-21(23)20-14-13-18(25-20)11-6-10-17-9-4-5-12-19(17)24-15-16-7-2-1-3-8-16/h1-5,7-9,12-14H,6,10-11,15H2,(H,22,23).
What are the key properties of 5-[3-(2-phenylmethoxyphenyl)propyl]thiophene-2-carboxylic acid?
5-[3-(2-phenylmethoxyphenyl)propyl]thiophene-2-carboxylic acid has a molecular weight of 352.46 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-phenylmethoxyphenyl)propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 67764114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).