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

C36H27FO3S — CID 10578752

IUPAC(2R)-2-[4-[4-[2-[(4-fluorophenyl)methyl]-1-benzothiophen-3-yl]phenyl]phenoxy]-3-phenylpropanoic acid
SMILESO=C(O)[C@@H](Cc1ccccc1)Oc1ccc(-c2ccc(-c3c(Cc4ccc(F)cc4)sc4ccccc34)cc2)cc1
InChIInChI=1S/C36H27FO3S/c37-29-18-10-25(11-19-29)23-34-35(31-8-4-5-9-33(31)41-34)28-14-12-26(13-15-28)27-16-20-30(21-17-27)40-32(36(38)39)22-24-6-2-1-3-7-24/h1-21,32H,22-23H2,(H,38,39)/t32-/m1/s1
InChIKeyIMQBGSILNRDJIN-JGCGQSQUSA-N
MW558.67 g/mol
LogP9.04
Rot. Bonds9

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

(2R)-2-[4-[4-[2-[(4-fluorophenyl)methyl]-1-benzothiophen-3-yl]phenyl]phenoxy]-3-phenylpropanoic acid (PubChem CID 10578752) has the molecular formula C36H27FO3S and a molecular weight of 558.67 g/mol. Its IUPAC name is (2R)-2-[4-[4-[2-[(4-fluorophenyl)methyl]-1-benzothiophen-3-yl]phenyl]phenoxy]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-[4-[2-[(4-fluorophenyl)methyl]-1-benzothiophen-3-yl]phenyl]phenoxy]-3-phenylpropanoic acid
PubChem CID10578752
Molecular FormulaC36H27FO3S
Molecular Weight558.67 g/mol
Exact Mass558.17
IUPAC Name(2R)-2-[4-[4-[2-[(4-fluorophenyl)methyl]-1-benzothiophen-3-yl]phenyl]phenoxy]-3-phenylpropanoic acid
SMILESO=C(O)[C@@H](Cc1ccccc1)Oc1ccc(-c2ccc(-c3c(Cc4ccc(F)cc4)sc4ccccc34)cc2)cc1
InChIInChI=1S/C36H27FO3S/c37-29-18-10-25(11-19-29)23-34-35(31-8-4-5-9-33(31)41-34)28-14-12-26(13-15-28)27-16-20-30(21-17-27)40-32(36(38)39)22-24-6-2-1-3-7-24/h1-21,32H,22-23H2,(H,38,39)/t32-/m1/s1
InChIKeyIMQBGSILNRDJIN-JGCGQSQUSA-N
XLogP9.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.67
LogP ≤ 59.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-2-[4-[4-[2-[(4-fluorophenyl)methyl]-1-benzothiophen-3-yl]phenyl]phenoxy]-3-phenylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[4-[2-[(4-fluorophenyl)methyl]-1-benzothiophen-3-yl]phenyl]phenoxy]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[4-[4-[2-[(4-fluorophenyl)methyl]-1-benzothiophen-3-yl]phenyl]phenoxy]-3-phenylpropanoic acid (CID 10578752) is (2R)-2-[4-[4-[2-[(4-fluorophenyl)methyl]-1-benzothiophen-3-yl]phenyl]phenoxy]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[4-[4-[2-[(4-fluorophenyl)methyl]-1-benzothiophen-3-yl]phenyl]phenoxy]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[4-[4-[2-[(4-fluorophenyl)methyl]-1-benzothiophen-3-yl]phenyl]phenoxy]-3-phenylpropanoic acid is O=C(O)[C@@H](Cc1ccccc1)Oc1ccc(-c2ccc(-c3c(Cc4ccc(F)cc4)sc4ccccc34)cc2)cc1.
What is the InChIKey of (2R)-2-[4-[4-[2-[(4-fluorophenyl)methyl]-1-benzothiophen-3-yl]phenyl]phenoxy]-3-phenylpropanoic acid?
The InChIKey is IMQBGSILNRDJIN-JGCGQSQUSA-N. The full InChI is InChI=1S/C36H27FO3S/c37-29-18-10-25(11-19-29)23-34-35(31-8-4-5-9-33(31)41-34)28-14-12-26(13-15-28)27-16-20-30(21-17-27)40-32(36(38)39)22-24-6-2-1-3-7-24/h1-21,32H,22-23H2,(H,38,39)/t32-/m1/s1.
What are the key properties of (2R)-2-[4-[4-[2-[(4-fluorophenyl)methyl]-1-benzothiophen-3-yl]phenyl]phenoxy]-3-phenylpropanoic acid?
(2R)-2-[4-[4-[2-[(4-fluorophenyl)methyl]-1-benzothiophen-3-yl]phenyl]phenoxy]-3-phenylpropanoic acid has a molecular weight of 558.67 g/mol, XLogP of 9.04, 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-[(4-fluorophenyl)methyl]-1-benzothiophen-3-yl]phenyl]phenoxy]-3-phenylpropanoic acid is sourced from PubChem (CID 10578752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).