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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Related Compounds

2-[(1S)-5-{3-[4-(thiophen-3-yl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110436
Acrylic acid derivative, 15
CID 23017746
3-(4-(5-(3-Cyano-4-isopropoxyphenyl)thiophen-2-yl)-3-methylphenyl)propanoic acid
CID 11632823
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
(S)-3-Phenyl-2-(4-thiophen-2-yl-phenoxy)-propionic acid
CID 11438721
4-[2,2-Dimethyl-4-(5-methyl-thiophen-2-yl)-2H-benzo[g]chromen-7-yl]-benzoic acid
CID 9845382
{3-[3-(2-Benzyloxy-5-chloro-phenyl)-thiophen-2-yl]-phenyl}-acetic acid
CID 9910826
3-{2-[5-(2-Benzyloxy-phenyl)-thiophen-3-yl]-phenyl}-propionic acid
CID 10158725
(2R)-2-[4-[4-(2-benzylthiophen-3-yl)phenyl]phenoxy]-3-phenylpropanoic acid
CID 10553086
(2R)-2-[4'-(2-Benzyl-4,5-dimethyl-thiophen-3-yl)-biphenyl-4-yloxy]-3-phenyl-propionic acid
CID 10744488

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).