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

C36H28O5S — CID 10698324

IUPAC(2R)-2-[4-[4-[2-[(2,4-dihydroxyphenyl)methyl]-1-benzothiophen-3-yl]phenyl]phenoxy]-3-phenylpropanoic acid
SMILESO=C(O)[C@@H](Cc1ccccc1)Oc1ccc(-c2ccc(-c3c(Cc4ccc(O)cc4O)sc4ccccc34)cc2)cc1
InChIInChI=1S/C36H28O5S/c37-28-17-14-27(31(38)22-28)21-34-35(30-8-4-5-9-33(30)42-34)26-12-10-24(11-13-26)25-15-18-29(19-16-25)41-32(36(39)40)20-23-6-2-1-3-7-23/h1-19,22,32,37-38H,20-21H2,(H,39,40)/t32-/m1/s1
InChIKeyFZMFCAOBSMODLI-JGCGQSQUSA-N
MW572.68 g/mol
LogP8.31
Rot. Bonds9

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

(2R)-2-[4-[4-[2-[(2,4-dihydroxyphenyl)methyl]-1-benzothiophen-3-yl]phenyl]phenoxy]-3-phenylpropanoic acid (PubChem CID 10698324) has the molecular formula C36H28O5S and a molecular weight of 572.68 g/mol. Its IUPAC name is (2R)-2-[4-[4-[2-[(2,4-dihydroxyphenyl)methyl]-1-benzothiophen-3-yl]phenyl]phenoxy]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-[4-[2-[(2,4-dihydroxyphenyl)methyl]-1-benzothiophen-3-yl]phenyl]phenoxy]-3-phenylpropanoic acid
PubChem CID10698324
Molecular FormulaC36H28O5S
Molecular Weight572.68 g/mol
Exact Mass572.17
IUPAC Name(2R)-2-[4-[4-[2-[(2,4-dihydroxyphenyl)methyl]-1-benzothiophen-3-yl]phenyl]phenoxy]-3-phenylpropanoic acid
SMILESO=C(O)[C@@H](Cc1ccccc1)Oc1ccc(-c2ccc(-c3c(Cc4ccc(O)cc4O)sc4ccccc34)cc2)cc1
InChIInChI=1S/C36H28O5S/c37-28-17-14-27(31(38)22-28)21-34-35(30-8-4-5-9-33(30)42-34)26-12-10-24(11-13-26)25-15-18-29(19-16-25)41-32(36(39)40)20-23-6-2-1-3-7-23/h1-19,22,32,37-38H,20-21H2,(H,39,40)/t32-/m1/s1
InChIKeyFZMFCAOBSMODLI-JGCGQSQUSA-N
XLogP8.31
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.68
LogP ≤ 58.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[4-[2-[(2,4-dihydroxyphenyl)methyl]-1-benzothiophen-3-yl]phenyl]phenoxy]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[4-[4-[2-[(2,4-dihydroxyphenyl)methyl]-1-benzothiophen-3-yl]phenyl]phenoxy]-3-phenylpropanoic acid (CID 10698324) is (2R)-2-[4-[4-[2-[(2,4-dihydroxyphenyl)methyl]-1-benzothiophen-3-yl]phenyl]phenoxy]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[4-[4-[2-[(2,4-dihydroxyphenyl)methyl]-1-benzothiophen-3-yl]phenyl]phenoxy]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[4-[4-[2-[(2,4-dihydroxyphenyl)methyl]-1-benzothiophen-3-yl]phenyl]phenoxy]-3-phenylpropanoic acid is O=C(O)[C@@H](Cc1ccccc1)Oc1ccc(-c2ccc(-c3c(Cc4ccc(O)cc4O)sc4ccccc34)cc2)cc1.
What is the InChIKey of (2R)-2-[4-[4-[2-[(2,4-dihydroxyphenyl)methyl]-1-benzothiophen-3-yl]phenyl]phenoxy]-3-phenylpropanoic acid?
The InChIKey is FZMFCAOBSMODLI-JGCGQSQUSA-N. The full InChI is InChI=1S/C36H28O5S/c37-28-17-14-27(31(38)22-28)21-34-35(30-8-4-5-9-33(30)42-34)26-12-10-24(11-13-26)25-15-18-29(19-16-25)41-32(36(39)40)20-23-6-2-1-3-7-23/h1-19,22,32,37-38H,20-21H2,(H,39,40)/t32-/m1/s1.
What are the key properties of (2R)-2-[4-[4-[2-[(2,4-dihydroxyphenyl)methyl]-1-benzothiophen-3-yl]phenyl]phenoxy]-3-phenylpropanoic acid?
(2R)-2-[4-[4-[2-[(2,4-dihydroxyphenyl)methyl]-1-benzothiophen-3-yl]phenyl]phenoxy]-3-phenylpropanoic acid has a molecular weight of 572.68 g/mol, XLogP of 8.31, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[4-[2-[(2,4-dihydroxyphenyl)methyl]-1-benzothiophen-3-yl]phenyl]phenoxy]-3-phenylpropanoic acid is sourced from PubChem (CID 10698324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).