3-[2-[4-(2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]propanoic acid

C26H22O3S — CID 21362879

IUPAC3-[2-[4-(2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1-c1cc(-c2ccccc2OCc2ccccc2)cs1
InChIInChI=1S/C26H22O3S/c27-26(28)15-14-20-10-4-5-12-23(20)25-16-21(18-30-25)22-11-6-7-13-24(22)29-17-19-8-2-1-3-9-19/h1-13,16,18H,14-15,17H2,(H,27,28)
InChIKeyCRYKVNWLVHWHOH-UHFFFAOYSA-N
MW414.53 g/mol
LogP6.68
Rot. Bonds8

About 3-[2-[4-(2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]propanoic acid

3-[2-[4-(2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]propanoic acid (PubChem CID 21362879) has the molecular formula C26H22O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is 3-[2-[4-(2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[4-(2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]propanoic acid
PubChem CID21362879
Molecular FormulaC26H22O3S
Molecular Weight414.53 g/mol
Exact Mass414.13
IUPAC Name3-[2-[4-(2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1-c1cc(-c2ccccc2OCc2ccccc2)cs1
InChIInChI=1S/C26H22O3S/c27-26(28)15-14-20-10-4-5-12-23(20)25-16-21(18-30-25)22-11-6-7-13-24(22)29-17-19-8-2-1-3-9-19/h1-13,16,18H,14-15,17H2,(H,27,28)
InChIKeyCRYKVNWLVHWHOH-UHFFFAOYSA-N
XLogP6.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.53
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]propanoic acid?
The IUPAC name of 3-[2-[4-(2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]propanoic acid (CID 21362879) is 3-[2-[4-(2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[4-(2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[4-(2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]propanoic acid is O=C(O)CCc1ccccc1-c1cc(-c2ccccc2OCc2ccccc2)cs1.
What is the InChIKey of 3-[2-[4-(2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]propanoic acid?
The InChIKey is CRYKVNWLVHWHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O3S/c27-26(28)15-14-20-10-4-5-12-23(20)25-16-21(18-30-25)22-11-6-7-13-24(22)29-17-19-8-2-1-3-9-19/h1-13,16,18H,14-15,17H2,(H,27,28).
What are the key properties of 3-[2-[4-(2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]propanoic acid?
3-[2-[4-(2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]propanoic acid has a molecular weight of 414.53 g/mol, XLogP of 6.68, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 21362879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).