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

C32H28O3S — CID 10719937

IUPAC(2R)-2-[4-[4-(2-butyl-1-benzothiophen-3-yl)phenyl]phenoxy]-2-phenylacetic acid
SMILESCCCCc1sc2ccccc2c1-c1ccc(-c2ccc(O[C@@H](C(=O)O)c3ccccc3)cc2)cc1
InChIInChI=1S/C32H28O3S/c1-2-3-12-29-30(27-11-7-8-13-28(27)36-29)24-16-14-22(15-17-24)23-18-20-26(21-19-23)35-31(32(33)34)25-9-5-4-6-10-25/h4-11,13-21,31H,2-3,12H2,1H3,(H,33,34)/t31-/m1/s1
InChIKeyZXJZWEZPPFZNNL-WJOKGBTCSA-N
MW492.64 g/mol
LogP8.78
Rot. Bonds9

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

(2R)-2-[4-[4-(2-butyl-1-benzothiophen-3-yl)phenyl]phenoxy]-2-phenylacetic acid (PubChem CID 10719937) has the molecular formula C32H28O3S and a molecular weight of 492.64 g/mol. Its IUPAC name is (2R)-2-[4-[4-(2-butyl-1-benzothiophen-3-yl)phenyl]phenoxy]-2-phenylacetic acid.

Molecular Properties

Compound Name(2R)-2-[4-[4-(2-butyl-1-benzothiophen-3-yl)phenyl]phenoxy]-2-phenylacetic acid
PubChem CID10719937
Molecular FormulaC32H28O3S
Molecular Weight492.64 g/mol
Exact Mass492.18
IUPAC Name(2R)-2-[4-[4-(2-butyl-1-benzothiophen-3-yl)phenyl]phenoxy]-2-phenylacetic acid
SMILESCCCCc1sc2ccccc2c1-c1ccc(-c2ccc(O[C@@H](C(=O)O)c3ccccc3)cc2)cc1
InChIInChI=1S/C32H28O3S/c1-2-3-12-29-30(27-11-7-8-13-28(27)36-29)24-16-14-22(15-17-24)23-18-20-26(21-19-23)35-31(32(33)34)25-9-5-4-6-10-25/h4-11,13-21,31H,2-3,12H2,1H3,(H,33,34)/t31-/m1/s1
InChIKeyZXJZWEZPPFZNNL-WJOKGBTCSA-N
XLogP8.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.64
LogP ≤ 58.78
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]-2-phenylacetic acid?
The IUPAC name of (2R)-2-[4-[4-(2-butyl-1-benzothiophen-3-yl)phenyl]phenoxy]-2-phenylacetic acid (CID 10719937) is (2R)-2-[4-[4-(2-butyl-1-benzothiophen-3-yl)phenyl]phenoxy]-2-phenylacetic acid.
What is the SMILES notation for (2R)-2-[4-[4-(2-butyl-1-benzothiophen-3-yl)phenyl]phenoxy]-2-phenylacetic acid?
The canonical SMILES for (2R)-2-[4-[4-(2-butyl-1-benzothiophen-3-yl)phenyl]phenoxy]-2-phenylacetic acid is CCCCc1sc2ccccc2c1-c1ccc(-c2ccc(O[C@@H](C(=O)O)c3ccccc3)cc2)cc1.
What is the InChIKey of (2R)-2-[4-[4-(2-butyl-1-benzothiophen-3-yl)phenyl]phenoxy]-2-phenylacetic acid?
The InChIKey is ZXJZWEZPPFZNNL-WJOKGBTCSA-N. The full InChI is InChI=1S/C32H28O3S/c1-2-3-12-29-30(27-11-7-8-13-28(27)36-29)24-16-14-22(15-17-24)23-18-20-26(21-19-23)35-31(32(33)34)25-9-5-4-6-10-25/h4-11,13-21,31H,2-3,12H2,1H3,(H,33,34)/t31-/m1/s1.
What are the key properties of (2R)-2-[4-[4-(2-butyl-1-benzothiophen-3-yl)phenyl]phenoxy]-2-phenylacetic acid?
(2R)-2-[4-[4-(2-butyl-1-benzothiophen-3-yl)phenyl]phenoxy]-2-phenylacetic acid has a molecular weight of 492.64 g/mol, XLogP of 8.78, 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-butyl-1-benzothiophen-3-yl)phenyl]phenoxy]-2-phenylacetic acid is sourced from PubChem (CID 10719937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).