tert-butyl 2-[4-[4-(4-tert-butylphenyl)sulfonyloxy-2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-[3-(pyridin-2-ylmethoxy)phenyl]phenyl]phenoxy]acetate

C52H55NO10S — CID 139745452

IUPACtert-butyl 2-[4-[4-(4-tert-butylphenyl)sulfonyloxy-2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-[3-(pyridin-2-ylmethoxy)phenyl]phenyl]phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc(-c2ccc(OS(=O)(=O)c3ccc(C(C)(C)C)cc3)c(-c3cccc(OCc4ccccn4)c3)c2-c2ccc(OCC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C52H55NO10S/c1-50(2,3)38-20-26-43(27-21-38)64(56,57)63-45-29-28-44(35-16-22-40(23-17-35)59-33-46(54)61-51(4,5)6)48(36-18-24-41(25-19-36)60-34-47(55)62-52(7,8)9)49(45)37-13-12-15-42(31-37)58-32-39-14-10-11-30-53-39/h10-31H,32-34H2,1-9H3
InChIKeyXFCUMVHBBFKEHV-UHFFFAOYSA-N
MW886.08 g/mol
LogP11.17
Rot. Bonds15

About tert-butyl 2-[4-[4-(4-tert-butylphenyl)sulfonyloxy-2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-[3-(pyridin-2-ylmethoxy)phenyl]phenyl]phenoxy]acetate

tert-butyl 2-[4-[4-(4-tert-butylphenyl)sulfonyloxy-2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-[3-(pyridin-2-ylmethoxy)phenyl]phenyl]phenoxy]acetate (PubChem CID 139745452) has the molecular formula C52H55NO10S and a molecular weight of 886.08 g/mol. Its IUPAC name is tert-butyl 2-[4-[4-(4-tert-butylphenyl)sulfonyloxy-2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-[3-(pyridin-2-ylmethoxy)phenyl]phenyl]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[4-(4-tert-butylphenyl)sulfonyloxy-2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-[3-(pyridin-2-ylmethoxy)phenyl]phenyl]phenoxy]acetate
PubChem CID139745452
Molecular FormulaC52H55NO10S
Molecular Weight886.08 g/mol
Exact Mass885.35
IUPAC Nametert-butyl 2-[4-[4-(4-tert-butylphenyl)sulfonyloxy-2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-[3-(pyridin-2-ylmethoxy)phenyl]phenyl]phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc(-c2ccc(OS(=O)(=O)c3ccc(C(C)(C)C)cc3)c(-c3cccc(OCc4ccccn4)c3)c2-c2ccc(OCC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C52H55NO10S/c1-50(2,3)38-20-26-43(27-21-38)64(56,57)63-45-29-28-44(35-16-22-40(23-17-35)59-33-46(54)61-51(4,5)6)48(36-18-24-41(25-19-36)60-34-47(55)62-52(7,8)9)49(45)37-13-12-15-42(31-37)58-32-39-14-10-11-30-53-39/h10-31H,32-34H2,1-9H3
InChIKeyXFCUMVHBBFKEHV-UHFFFAOYSA-N
XLogP11.17
TPSA136.55 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500886.08
LogP ≤ 511.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze tert-butyl 2-[4-[4-(4-tert-butylphenyl)sulfonyloxy-2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-[3-(pyridin-2-ylmethoxy)phenyl]phenyl]phenoxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[4-(4-tert-butylphenyl)sulfonyloxy-2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-[3-(pyridin-2-ylmethoxy)phenyl]phenyl]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[4-[4-(4-tert-butylphenyl)sulfonyloxy-2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-[3-(pyridin-2-ylmethoxy)phenyl]phenyl]phenoxy]acetate (CID 139745452) is tert-butyl 2-[4-[4-(4-tert-butylphenyl)sulfonyloxy-2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-[3-(pyridin-2-ylmethoxy)phenyl]phenyl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-[4-(4-tert-butylphenyl)sulfonyloxy-2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-[3-(pyridin-2-ylmethoxy)phenyl]phenyl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-[4-(4-tert-butylphenyl)sulfonyloxy-2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-[3-(pyridin-2-ylmethoxy)phenyl]phenyl]phenoxy]acetate is CC(C)(C)OC(=O)COc1ccc(-c2ccc(OS(=O)(=O)c3ccc(C(C)(C)C)cc3)c(-c3cccc(OCc4ccccn4)c3)c2-c2ccc(OCC(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl 2-[4-[4-(4-tert-butylphenyl)sulfonyloxy-2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-[3-(pyridin-2-ylmethoxy)phenyl]phenyl]phenoxy]acetate?
The InChIKey is XFCUMVHBBFKEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H55NO10S/c1-50(2,3)38-20-26-43(27-21-38)64(56,57)63-45-29-28-44(35-16-22-40(23-17-35)59-33-46(54)61-51(4,5)6)48(36-18-24-41(25-19-36)60-34-47(55)62-52(7,8)9)49(45)37-13-12-15-42(31-37)58-32-39-14-10-11-30-53-39/h10-31H,32-34H2,1-9H3.
What are the key properties of tert-butyl 2-[4-[4-(4-tert-butylphenyl)sulfonyloxy-2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-[3-(pyridin-2-ylmethoxy)phenyl]phenyl]phenoxy]acetate?
tert-butyl 2-[4-[4-(4-tert-butylphenyl)sulfonyloxy-2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-[3-(pyridin-2-ylmethoxy)phenyl]phenyl]phenoxy]acetate has a molecular weight of 886.08 g/mol, XLogP of 11.17, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[4-(4-tert-butylphenyl)sulfonyloxy-2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-[3-(pyridin-2-ylmethoxy)phenyl]phenyl]phenoxy]acetate is sourced from PubChem (CID 139745452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).