[4-[6-(2-hydroxybenzoyl)oxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] 2-hydroxybenzoate

C42H35NO8S — CID 66551061

IUPAC[4-[6-(2-hydroxybenzoyl)oxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] 2-hydroxybenzoate
SMILESO=C(Oc1ccc(-c2sc3cc(OC(=O)c4ccccc4O)ccc3c2C(=O)c2ccc(OCCN3CCCCC3)cc2)cc1)c1ccccc1O
InChIInChI=1S/C42H35NO8S/c44-35-10-4-2-8-32(35)41(47)50-30-18-14-28(15-19-30)40-38(39(46)27-12-16-29(17-13-27)49-25-24-43-22-6-1-7-23-43)34-21-20-31(26-37(34)52-40)51-42(48)33-9-3-5-11-36(33)45/h2-5,8-21,26,44-45H,1,6-7,22-25H2
InChIKeyDXLKPVMBZTYNEN-UHFFFAOYSA-N
MW713.81 g/mol
LogP8.51
Rot. Bonds11

About [4-[6-(2-hydroxybenzoyl)oxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] 2-hydroxybenzoate

[4-[6-(2-hydroxybenzoyl)oxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] 2-hydroxybenzoate (PubChem CID 66551061) has the molecular formula C42H35NO8S and a molecular weight of 713.81 g/mol. Its IUPAC name is [4-[6-(2-hydroxybenzoyl)oxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] 2-hydroxybenzoate.

Molecular Properties

Compound Name[4-[6-(2-hydroxybenzoyl)oxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] 2-hydroxybenzoate
PubChem CID66551061
Molecular FormulaC42H35NO8S
Molecular Weight713.81 g/mol
Exact Mass713.21
IUPAC Name[4-[6-(2-hydroxybenzoyl)oxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] 2-hydroxybenzoate
SMILESO=C(Oc1ccc(-c2sc3cc(OC(=O)c4ccccc4O)ccc3c2C(=O)c2ccc(OCCN3CCCCC3)cc2)cc1)c1ccccc1O
InChIInChI=1S/C42H35NO8S/c44-35-10-4-2-8-32(35)41(47)50-30-18-14-28(15-19-30)40-38(39(46)27-12-16-29(17-13-27)49-25-24-43-22-6-1-7-23-43)34-21-20-31(26-37(34)52-40)51-42(48)33-9-3-5-11-36(33)45/h2-5,8-21,26,44-45H,1,6-7,22-25H2
InChIKeyDXLKPVMBZTYNEN-UHFFFAOYSA-N
XLogP8.51
TPSA122.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.81
LogP ≤ 58.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[6-(4-methylbenzoyl)oxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] 4-methylbenzoate;hydrochloride
CID 22222802
[4-[3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] benzoate
CID 22753363
(6-methoxy-2-phenyl-1-benzothiophen-3-yl)-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 10648095
[4-[6-(3,3-dimethylbutanoyloxy)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] 3,3-dimethylbutanoate
CID 22222794
bis([6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone);dihydrochloride
CID 173469458
(2-phenyl-6-propoxy-1-benzothiophen-3-yl)-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
CID 22753381
[2-(4-ethylphenyl)-6-hydroxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 10791082
[6-chloro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
CID 10745716
[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1-benzothiophen-3-yl]methanone
CID 21183030
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;phosphoric acid
CID 87443248
ethane;[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;propane
CID 142962762
[4-[6-benzoyloxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenyl] benzoate;hydrochloride
CID 21253266

Frequently Asked Questions

What is the IUPAC name of [4-[6-(2-hydroxybenzoyl)oxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] 2-hydroxybenzoate?
The IUPAC name of [4-[6-(2-hydroxybenzoyl)oxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] 2-hydroxybenzoate (CID 66551061) is [4-[6-(2-hydroxybenzoyl)oxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] 2-hydroxybenzoate.
What is the SMILES notation for [4-[6-(2-hydroxybenzoyl)oxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] 2-hydroxybenzoate?
The canonical SMILES for [4-[6-(2-hydroxybenzoyl)oxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] 2-hydroxybenzoate is O=C(Oc1ccc(-c2sc3cc(OC(=O)c4ccccc4O)ccc3c2C(=O)c2ccc(OCCN3CCCCC3)cc2)cc1)c1ccccc1O.
What is the InChIKey of [4-[6-(2-hydroxybenzoyl)oxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] 2-hydroxybenzoate?
The InChIKey is DXLKPVMBZTYNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35NO8S/c44-35-10-4-2-8-32(35)41(47)50-30-18-14-28(15-19-30)40-38(39(46)27-12-16-29(17-13-27)49-25-24-43-22-6-1-7-23-43)34-21-20-31(26-37(34)52-40)51-42(48)33-9-3-5-11-36(33)45/h2-5,8-21,26,44-45H,1,6-7,22-25H2.
What are the key properties of [4-[6-(2-hydroxybenzoyl)oxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] 2-hydroxybenzoate?
[4-[6-(2-hydroxybenzoyl)oxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] 2-hydroxybenzoate has a molecular weight of 713.81 g/mol, XLogP of 8.51, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(2-hydroxybenzoyl)oxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] 2-hydroxybenzoate is sourced from PubChem (CID 66551061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).