3-[2-[5-(2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]propanoic acid

C26H22O3S — CID 10112486

IUPAC3-[2-[5-(2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1-c1ccc(-c2ccccc2OCc2ccccc2)s1
InChIInChI=1S/C26H22O3S/c27-26(28)17-14-20-10-4-5-11-21(20)24-15-16-25(30-24)22-12-6-7-13-23(22)29-18-19-8-2-1-3-9-19/h1-13,15-16H,14,17-18H2,(H,27,28)
InChIKeyASVCOSIDAVCXKO-UHFFFAOYSA-N
MW414.53 g/mol
LogP6.68
Rot. Bonds8

About 3-[2-[5-(2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]propanoic acid

3-[2-[5-(2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]propanoic acid (PubChem CID 10112486) has the molecular formula C26H22O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is 3-[2-[5-(2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[5-(2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]propanoic acid
PubChem CID10112486
Molecular FormulaC26H22O3S
Molecular Weight414.53 g/mol
Exact Mass414.13
IUPAC Name3-[2-[5-(2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1-c1ccc(-c2ccccc2OCc2ccccc2)s1
InChIInChI=1S/C26H22O3S/c27-26(28)17-14-20-10-4-5-11-21(20)24-15-16-25(30-24)22-12-6-7-13-23(22)29-18-19-8-2-1-3-9-19/h1-13,15-16H,14,17-18H2,(H,27,28)
InChIKeyASVCOSIDAVCXKO-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-[5-(2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]propanoic acid?
The IUPAC name of 3-[2-[5-(2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]propanoic acid (CID 10112486) is 3-[2-[5-(2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[5-(2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[5-(2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]propanoic acid is O=C(O)CCc1ccccc1-c1ccc(-c2ccccc2OCc2ccccc2)s1.
What is the InChIKey of 3-[2-[5-(2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]propanoic acid?
The InChIKey is ASVCOSIDAVCXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O3S/c27-26(28)17-14-20-10-4-5-11-21(20)24-15-16-25(30-24)22-12-6-7-13-23(22)29-18-19-8-2-1-3-9-19/h1-13,15-16H,14,17-18H2,(H,27,28).
What are the key properties of 3-[2-[5-(2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]propanoic acid?
3-[2-[5-(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-[5-(2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 10112486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).