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

C38H32O5S — CID 10675095

IUPAC(2R)-2-[4-[4-[2-[(3,4-dimethoxyphenyl)methyl]-1-benzothiophen-3-yl]phenyl]phenoxy]-3-phenylpropanoic acid
SMILESCOc1ccc(Cc2sc3ccccc3c2-c2ccc(-c3ccc(O[C@H](Cc4ccccc4)C(=O)O)cc3)cc2)cc1OC
InChIInChI=1S/C38H32O5S/c1-41-32-21-12-26(23-33(32)42-2)24-36-37(31-10-6-7-11-35(31)44-36)29-15-13-27(14-16-29)28-17-19-30(20-18-28)43-34(38(39)40)22-25-8-4-3-5-9-25/h3-21,23,34H,22,24H2,1-2H3,(H,39,40)/t34-/m1/s1
InChIKeyHQVKTDGYKXAHDS-UUWRZZSWSA-N
MW600.74 g/mol
LogP8.92
Rot. Bonds11

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

(2R)-2-[4-[4-[2-[(3,4-dimethoxyphenyl)methyl]-1-benzothiophen-3-yl]phenyl]phenoxy]-3-phenylpropanoic acid (PubChem CID 10675095) has the molecular formula C38H32O5S and a molecular weight of 600.74 g/mol. Its IUPAC name is (2R)-2-[4-[4-[2-[(3,4-dimethoxyphenyl)methyl]-1-benzothiophen-3-yl]phenyl]phenoxy]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-[4-[2-[(3,4-dimethoxyphenyl)methyl]-1-benzothiophen-3-yl]phenyl]phenoxy]-3-phenylpropanoic acid
PubChem CID10675095
Molecular FormulaC38H32O5S
Molecular Weight600.74 g/mol
Exact Mass600.20
IUPAC Name(2R)-2-[4-[4-[2-[(3,4-dimethoxyphenyl)methyl]-1-benzothiophen-3-yl]phenyl]phenoxy]-3-phenylpropanoic acid
SMILESCOc1ccc(Cc2sc3ccccc3c2-c2ccc(-c3ccc(O[C@H](Cc4ccccc4)C(=O)O)cc3)cc2)cc1OC
InChIInChI=1S/C38H32O5S/c1-41-32-21-12-26(23-33(32)42-2)24-36-37(31-10-6-7-11-35(31)44-36)29-15-13-27(14-16-29)28-17-19-30(20-18-28)43-34(38(39)40)22-25-8-4-3-5-9-25/h3-21,23,34H,22,24H2,1-2H3,(H,39,40)/t34-/m1/s1
InChIKeyHQVKTDGYKXAHDS-UUWRZZSWSA-N
XLogP8.92
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.74
LogP ≤ 58.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 9809675
CID 9809675
CID 9810271
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CID 9830376
CID 9830376
CID 9830970
CID 9830970
CID 9852025
CID 9852025
CID 9873483
CID 9873483
CID 10553086
CID 10553086
CID 10744488
CID 10744488
CID 10747376
CID 10747376
CID 44285457
CID 44285457
CID 9807792
CID 9807792
CID 9917026
CID 9917026

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[4-[2-[(3,4-dimethoxyphenyl)methyl]-1-benzothiophen-3-yl]phenyl]phenoxy]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[4-[4-[2-[(3,4-dimethoxyphenyl)methyl]-1-benzothiophen-3-yl]phenyl]phenoxy]-3-phenylpropanoic acid (CID 10675095) is (2R)-2-[4-[4-[2-[(3,4-dimethoxyphenyl)methyl]-1-benzothiophen-3-yl]phenyl]phenoxy]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[4-[4-[2-[(3,4-dimethoxyphenyl)methyl]-1-benzothiophen-3-yl]phenyl]phenoxy]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[4-[4-[2-[(3,4-dimethoxyphenyl)methyl]-1-benzothiophen-3-yl]phenyl]phenoxy]-3-phenylpropanoic acid is COc1ccc(Cc2sc3ccccc3c2-c2ccc(-c3ccc(O[C@H](Cc4ccccc4)C(=O)O)cc3)cc2)cc1OC.
What is the InChIKey of (2R)-2-[4-[4-[2-[(3,4-dimethoxyphenyl)methyl]-1-benzothiophen-3-yl]phenyl]phenoxy]-3-phenylpropanoic acid?
The InChIKey is HQVKTDGYKXAHDS-UUWRZZSWSA-N. The full InChI is InChI=1S/C38H32O5S/c1-41-32-21-12-26(23-33(32)42-2)24-36-37(31-10-6-7-11-35(31)44-36)29-15-13-27(14-16-29)28-17-19-30(20-18-28)43-34(38(39)40)22-25-8-4-3-5-9-25/h3-21,23,34H,22,24H2,1-2H3,(H,39,40)/t34-/m1/s1.
What are the key properties of (2R)-2-[4-[4-[2-[(3,4-dimethoxyphenyl)methyl]-1-benzothiophen-3-yl]phenyl]phenoxy]-3-phenylpropanoic acid?
(2R)-2-[4-[4-[2-[(3,4-dimethoxyphenyl)methyl]-1-benzothiophen-3-yl]phenyl]phenoxy]-3-phenylpropanoic acid has a molecular weight of 600.74 g/mol, XLogP of 8.92, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[4-[2-[(3,4-dimethoxyphenyl)methyl]-1-benzothiophen-3-yl]phenyl]phenoxy]-3-phenylpropanoic acid is sourced from PubChem (CID 10675095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).