[4-[4,6-dibenzoyloxy-3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] benzoate

C48H37NO8S — CID 70184950

IUPAC[4-[4,6-dibenzoyloxy-3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] benzoate
SMILESO=C(Oc1ccc(-c2sc3cc(OC(=O)c4ccccc4)cc(OC(=O)c4ccccc4)c3c2C(=O)c2ccc(OCCN3CCCC3)cc2)cc1)c1ccccc1
InChIInChI=1S/C48H37NO8S/c50-44(32-18-22-37(23-19-32)54-29-28-49-26-10-11-27-49)43-42-40(57-48(53)36-16-8-3-9-17-36)30-39(56-47(52)35-14-6-2-7-15-35)31-41(42)58-45(43)33-20-24-38(25-21-33)55-46(51)34-12-4-1-5-13-34/h1-9,12-25,30-31H,10-11,26-29H2
InChIKeyXUCROGKNWIOFME-UHFFFAOYSA-N
MW787.89 g/mol
LogP9.93
Rot. Bonds13

About [4-[4,6-dibenzoyloxy-3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] benzoate

[4-[4,6-dibenzoyloxy-3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] benzoate (PubChem CID 70184950) has the molecular formula C48H37NO8S and a molecular weight of 787.89 g/mol. Its IUPAC name is [4-[4,6-dibenzoyloxy-3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[4,6-dibenzoyloxy-3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] benzoate
PubChem CID70184950
Molecular FormulaC48H37NO8S
Molecular Weight787.89 g/mol
Exact Mass787.22
IUPAC Name[4-[4,6-dibenzoyloxy-3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] benzoate
SMILESO=C(Oc1ccc(-c2sc3cc(OC(=O)c4ccccc4)cc(OC(=O)c4ccccc4)c3c2C(=O)c2ccc(OCCN3CCCC3)cc2)cc1)c1ccccc1
InChIInChI=1S/C48H37NO8S/c50-44(32-18-22-37(23-19-32)54-29-28-49-26-10-11-27-49)43-42-40(57-48(53)36-16-8-3-9-17-36)30-39(56-47(52)35-14-6-2-7-15-35)31-41(42)58-45(43)33-20-24-38(25-21-33)55-46(51)34-12-4-1-5-13-34/h1-9,12-25,30-31H,10-11,26-29H2
InChIKeyXUCROGKNWIOFME-UHFFFAOYSA-N
XLogP9.93
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.89
LogP ≤ 59.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] benzoate
CID 22753363
[4-[6-(4-methylbenzoyl)oxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] 4-methylbenzoate;hydrochloride
CID 22222802
[4-[6-(2-hydroxybenzoyl)oxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] 2-hydroxybenzoate
CID 66551061
[4-[6-benzoyloxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenyl] benzoate;hydrochloride
CID 21253266
[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1-benzothiophen-3-yl]methanone
CID 21183030
(6-methoxy-2-phenyl-1-benzothiophen-3-yl)-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 10648095
(2-phenyl-6-propoxy-1-benzothiophen-3-yl)-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
CID 22753381
[2-(4-aminophenyl)-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
CID 22462724
[2-cyclohexyl-3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] benzoate
CID 19424311
bis[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone;oxalic acid
CID 157355885
[4-[3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] pentanoate
CID 22753348
[6-chloro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
CID 10745716

Frequently Asked Questions

What is the IUPAC name of [4-[4,6-dibenzoyloxy-3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] benzoate?
The IUPAC name of [4-[4,6-dibenzoyloxy-3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] benzoate (CID 70184950) is [4-[4,6-dibenzoyloxy-3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] benzoate.
What is the SMILES notation for [4-[4,6-dibenzoyloxy-3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] benzoate?
The canonical SMILES for [4-[4,6-dibenzoyloxy-3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] benzoate is O=C(Oc1ccc(-c2sc3cc(OC(=O)c4ccccc4)cc(OC(=O)c4ccccc4)c3c2C(=O)c2ccc(OCCN3CCCC3)cc2)cc1)c1ccccc1.
What is the InChIKey of [4-[4,6-dibenzoyloxy-3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] benzoate?
The InChIKey is XUCROGKNWIOFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H37NO8S/c50-44(32-18-22-37(23-19-32)54-29-28-49-26-10-11-27-49)43-42-40(57-48(53)36-16-8-3-9-17-36)30-39(56-47(52)35-14-6-2-7-15-35)31-41(42)58-45(43)33-20-24-38(25-21-33)55-46(51)34-12-4-1-5-13-34/h1-9,12-25,30-31H,10-11,26-29H2.
What are the key properties of [4-[4,6-dibenzoyloxy-3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] benzoate?
[4-[4,6-dibenzoyloxy-3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] benzoate has a molecular weight of 787.89 g/mol, XLogP of 9.93, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4,6-dibenzoyloxy-3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] benzoate is sourced from PubChem (CID 70184950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).