[2-[[3-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenoxy]methyl]phenoxy]methyl]quinolin-6-yl]methyl 3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoate

C57H47N3O11S — CID 142024049

IUPAC[2-[[3-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenoxy]methyl]phenoxy]methyl]quinolin-6-yl]methyl 3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoate
SMILESCOc1cc(C(=O)NS(=O)(=O)c2ccccc2)ccc1OCc1cccc(OCc2ccc3cc(COC(=O)c4ccc(OCc5cccc(OCc6ccc7ccccc7n6)c5)c(OC)c4)ccc3n2)c1
InChIInChI=1S/C57H47N3O11S/c1-65-54-31-43(56(61)60-72(63,64)49-15-4-3-5-16-49)21-26-52(54)69-33-38-10-8-14-48(29-38)68-37-46-24-20-42-28-40(18-25-51(42)59-46)35-71-57(62)44-22-27-53(55(32-44)66-2)70-34-39-11-9-13-47(30-39)67-36-45-23-19-41-12-6-7-17-50(41)58-45/h3-32H,33-37H2,1-2H3,(H,60,61)
InChIKeyFTOYUNUBYLGBDL-UHFFFAOYSA-N
MW982.08 g/mol
LogP10.59
Rot. Bonds20

About [2-[[3-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenoxy]methyl]phenoxy]methyl]quinolin-6-yl]methyl 3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoate

[2-[[3-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenoxy]methyl]phenoxy]methyl]quinolin-6-yl]methyl 3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoate (PubChem CID 142024049) has the molecular formula C57H47N3O11S and a molecular weight of 982.08 g/mol. Its IUPAC name is [2-[[3-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenoxy]methyl]phenoxy]methyl]quinolin-6-yl]methyl 3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoate.

Molecular Properties

Compound Name[2-[[3-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenoxy]methyl]phenoxy]methyl]quinolin-6-yl]methyl 3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoate
PubChem CID142024049
Molecular FormulaC57H47N3O11S
Molecular Weight982.08 g/mol
Exact Mass981.29
IUPAC Name[2-[[3-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenoxy]methyl]phenoxy]methyl]quinolin-6-yl]methyl 3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoate
SMILESCOc1cc(C(=O)NS(=O)(=O)c2ccccc2)ccc1OCc1cccc(OCc2ccc3cc(COC(=O)c4ccc(OCc5cccc(OCc6ccc7ccccc7n6)c5)c(OC)c4)ccc3n2)c1
InChIInChI=1S/C57H47N3O11S/c1-65-54-31-43(56(61)60-72(63,64)49-15-4-3-5-16-49)21-26-52(54)69-33-38-10-8-14-48(29-38)68-37-46-24-20-42-28-40(18-25-51(42)59-46)35-71-57(62)44-22-27-53(55(32-44)66-2)70-34-39-11-9-13-47(30-39)67-36-45-23-19-41-12-6-7-17-50(41)58-45/h3-32H,33-37H2,1-2H3,(H,60,61)
InChIKeyFTOYUNUBYLGBDL-UHFFFAOYSA-N
XLogP10.59
TPSA170.70 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500982.08
LogP ≤ 510.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze [2-[[3-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenoxy]methyl]phenoxy]methyl]quinolin-6-yl]methyl 3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[3-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenoxy]methyl]phenoxy]methyl]quinolin-6-yl]methyl 3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoate?
The IUPAC name of [2-[[3-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenoxy]methyl]phenoxy]methyl]quinolin-6-yl]methyl 3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoate (CID 142024049) is [2-[[3-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenoxy]methyl]phenoxy]methyl]quinolin-6-yl]methyl 3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoate.
What is the SMILES notation for [2-[[3-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenoxy]methyl]phenoxy]methyl]quinolin-6-yl]methyl 3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoate?
The canonical SMILES for [2-[[3-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenoxy]methyl]phenoxy]methyl]quinolin-6-yl]methyl 3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoate is COc1cc(C(=O)NS(=O)(=O)c2ccccc2)ccc1OCc1cccc(OCc2ccc3cc(COC(=O)c4ccc(OCc5cccc(OCc6ccc7ccccc7n6)c5)c(OC)c4)ccc3n2)c1.
What is the InChIKey of [2-[[3-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenoxy]methyl]phenoxy]methyl]quinolin-6-yl]methyl 3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoate?
The InChIKey is FTOYUNUBYLGBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H47N3O11S/c1-65-54-31-43(56(61)60-72(63,64)49-15-4-3-5-16-49)21-26-52(54)69-33-38-10-8-14-48(29-38)68-37-46-24-20-42-28-40(18-25-51(42)59-46)35-71-57(62)44-22-27-53(55(32-44)66-2)70-34-39-11-9-13-47(30-39)67-36-45-23-19-41-12-6-7-17-50(41)58-45/h3-32H,33-37H2,1-2H3,(H,60,61).
What are the key properties of [2-[[3-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenoxy]methyl]phenoxy]methyl]quinolin-6-yl]methyl 3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoate?
[2-[[3-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenoxy]methyl]phenoxy]methyl]quinolin-6-yl]methyl 3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoate has a molecular weight of 982.08 g/mol, XLogP of 10.59, 20 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenoxy]methyl]phenoxy]methyl]quinolin-6-yl]methyl 3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoate is sourced from PubChem (CID 142024049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).