(2R)-2-[4-[4-(2-butyl-1-benzothiophen-3-yl)phenyl]phenoxy]-3-phenylpropanoic acid

C33H30O3S — CID 10553616

IUPAC(2R)-2-[4-[4-(2-butyl-1-benzothiophen-3-yl)phenyl]phenoxy]-3-phenylpropanoic acid
SMILESCCCCc1sc2ccccc2c1-c1ccc(-c2ccc(O[C@H](Cc3ccccc3)C(=O)O)cc2)cc1
InChIInChI=1S/C33H30O3S/c1-2-3-12-31-32(28-11-7-8-13-30(28)37-31)26-16-14-24(15-17-26)25-18-20-27(21-19-25)36-29(33(34)35)22-23-9-5-4-6-10-23/h4-11,13-21,29H,2-3,12,22H2,1H3,(H,34,35)/t29-/m1/s1
InChIKeyGILGJJVLNYZSAA-GDLZYMKVSA-N
MW506.67 g/mol
LogP8.65
Rot. Bonds10

About (2R)-2-[4-[4-(2-butyl-1-benzothiophen-3-yl)phenyl]phenoxy]-3-phenylpropanoic acid

(2R)-2-[4-[4-(2-butyl-1-benzothiophen-3-yl)phenyl]phenoxy]-3-phenylpropanoic acid (PubChem CID 10553616) has the molecular formula C33H30O3S and a molecular weight of 506.67 g/mol. Its IUPAC name is (2R)-2-[4-[4-(2-butyl-1-benzothiophen-3-yl)phenyl]phenoxy]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-[4-(2-butyl-1-benzothiophen-3-yl)phenyl]phenoxy]-3-phenylpropanoic acid
PubChem CID10553616
Molecular FormulaC33H30O3S
Molecular Weight506.67 g/mol
Exact Mass506.19
IUPAC Name(2R)-2-[4-[4-(2-butyl-1-benzothiophen-3-yl)phenyl]phenoxy]-3-phenylpropanoic acid
SMILESCCCCc1sc2ccccc2c1-c1ccc(-c2ccc(O[C@H](Cc3ccccc3)C(=O)O)cc2)cc1
InChIInChI=1S/C33H30O3S/c1-2-3-12-31-32(28-11-7-8-13-30(28)37-31)26-16-14-24(15-17-26)25-18-20-27(21-19-25)36-29(33(34)35)22-23-9-5-4-6-10-23/h4-11,13-21,29H,2-3,12,22H2,1H3,(H,34,35)/t29-/m1/s1
InChIKeyGILGJJVLNYZSAA-GDLZYMKVSA-N
XLogP8.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.67
LogP ≤ 58.65
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-butyl-1-benzothiophen-3-yl)phenyl]phenoxy]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[4-[4-(2-butyl-1-benzothiophen-3-yl)phenyl]phenoxy]-3-phenylpropanoic acid (CID 10553616) is (2R)-2-[4-[4-(2-butyl-1-benzothiophen-3-yl)phenyl]phenoxy]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[4-[4-(2-butyl-1-benzothiophen-3-yl)phenyl]phenoxy]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[4-[4-(2-butyl-1-benzothiophen-3-yl)phenyl]phenoxy]-3-phenylpropanoic acid is CCCCc1sc2ccccc2c1-c1ccc(-c2ccc(O[C@H](Cc3ccccc3)C(=O)O)cc2)cc1.
What is the InChIKey of (2R)-2-[4-[4-(2-butyl-1-benzothiophen-3-yl)phenyl]phenoxy]-3-phenylpropanoic acid?
The InChIKey is GILGJJVLNYZSAA-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H30O3S/c1-2-3-12-31-32(28-11-7-8-13-30(28)37-31)26-16-14-24(15-17-26)25-18-20-27(21-19-25)36-29(33(34)35)22-23-9-5-4-6-10-23/h4-11,13-21,29H,2-3,12,22H2,1H3,(H,34,35)/t29-/m1/s1.
What are the key properties of (2R)-2-[4-[4-(2-butyl-1-benzothiophen-3-yl)phenyl]phenoxy]-3-phenylpropanoic acid?
(2R)-2-[4-[4-(2-butyl-1-benzothiophen-3-yl)phenyl]phenoxy]-3-phenylpropanoic acid has a molecular weight of 506.67 g/mol, XLogP of 8.65, 10 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-butyl-1-benzothiophen-3-yl)phenyl]phenoxy]-3-phenylpropanoic acid is sourced from PubChem (CID 10553616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).