(2R)-2-[4-[4-(2-benzyl-4,5-dimethylthiophen-3-yl)phenyl]phenoxy]-3-phenylpropanoic acid

C34H30O3S — CID 10744488

IUPAC(2R)-2-[4-[4-(2-benzyl-4,5-dimethylthiophen-3-yl)phenyl]phenoxy]-3-phenylpropanoic acid
SMILESCc1sc(Cc2ccccc2)c(-c2ccc(-c3ccc(O[C@H](Cc4ccccc4)C(=O)O)cc3)cc2)c1C
InChIInChI=1S/C34H30O3S/c1-23-24(2)38-32(22-26-11-7-4-8-12-26)33(23)29-15-13-27(14-16-29)28-17-19-30(20-18-28)37-31(34(35)36)21-25-9-5-3-6-10-25/h3-20,31H,21-22H2,1-2H3,(H,35,36)/t31-/m1/s1
InChIKeyUBJAUPOCIDXIPS-WJOKGBTCSA-N
MW518.68 g/mol
LogP8.36
Rot. Bonds9

About (2R)-2-[4-[4-(2-benzyl-4,5-dimethylthiophen-3-yl)phenyl]phenoxy]-3-phenylpropanoic acid

(2R)-2-[4-[4-(2-benzyl-4,5-dimethylthiophen-3-yl)phenyl]phenoxy]-3-phenylpropanoic acid (PubChem CID 10744488) has the molecular formula C34H30O3S and a molecular weight of 518.68 g/mol. Its IUPAC name is (2R)-2-[4-[4-(2-benzyl-4,5-dimethylthiophen-3-yl)phenyl]phenoxy]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-[4-(2-benzyl-4,5-dimethylthiophen-3-yl)phenyl]phenoxy]-3-phenylpropanoic acid
PubChem CID10744488
Molecular FormulaC34H30O3S
Molecular Weight518.68 g/mol
Exact Mass518.19
IUPAC Name(2R)-2-[4-[4-(2-benzyl-4,5-dimethylthiophen-3-yl)phenyl]phenoxy]-3-phenylpropanoic acid
SMILESCc1sc(Cc2ccccc2)c(-c2ccc(-c3ccc(O[C@H](Cc4ccccc4)C(=O)O)cc3)cc2)c1C
InChIInChI=1S/C34H30O3S/c1-23-24(2)38-32(22-26-11-7-4-8-12-26)33(23)29-15-13-27(14-16-29)28-17-19-30(20-18-28)37-31(34(35)36)21-25-9-5-3-6-10-25/h3-20,31H,21-22H2,1-2H3,(H,35,36)/t31-/m1/s1
InChIKeyUBJAUPOCIDXIPS-WJOKGBTCSA-N
XLogP8.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.68
LogP ≤ 58.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[4-(2-benzyl-4,5-dimethylthiophen-3-yl)phenyl]phenoxy]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[4-[4-(2-benzyl-4,5-dimethylthiophen-3-yl)phenyl]phenoxy]-3-phenylpropanoic acid (CID 10744488) is (2R)-2-[4-[4-(2-benzyl-4,5-dimethylthiophen-3-yl)phenyl]phenoxy]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[4-[4-(2-benzyl-4,5-dimethylthiophen-3-yl)phenyl]phenoxy]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[4-[4-(2-benzyl-4,5-dimethylthiophen-3-yl)phenyl]phenoxy]-3-phenylpropanoic acid is Cc1sc(Cc2ccccc2)c(-c2ccc(-c3ccc(O[C@H](Cc4ccccc4)C(=O)O)cc3)cc2)c1C.
What is the InChIKey of (2R)-2-[4-[4-(2-benzyl-4,5-dimethylthiophen-3-yl)phenyl]phenoxy]-3-phenylpropanoic acid?
The InChIKey is UBJAUPOCIDXIPS-WJOKGBTCSA-N. The full InChI is InChI=1S/C34H30O3S/c1-23-24(2)38-32(22-26-11-7-4-8-12-26)33(23)29-15-13-27(14-16-29)28-17-19-30(20-18-28)37-31(34(35)36)21-25-9-5-3-6-10-25/h3-20,31H,21-22H2,1-2H3,(H,35,36)/t31-/m1/s1.
What are the key properties of (2R)-2-[4-[4-(2-benzyl-4,5-dimethylthiophen-3-yl)phenyl]phenoxy]-3-phenylpropanoic acid?
(2R)-2-[4-[4-(2-benzyl-4,5-dimethylthiophen-3-yl)phenyl]phenoxy]-3-phenylpropanoic acid has a molecular weight of 518.68 g/mol, XLogP of 8.36, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[4-(2-benzyl-4,5-dimethylthiophen-3-yl)phenyl]phenoxy]-3-phenylpropanoic acid is sourced from PubChem (CID 10744488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).