tert-butyl 2-[4-[4-(2,5-dimethylphenyl)sulfonyloxy-2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-[4-(pyridin-4-ylmethoxy)phenyl]phenyl]phenoxy]acetate

C50H51NO10S — CID 139745443

IUPACtert-butyl 2-[4-[4-(2,5-dimethylphenyl)sulfonyloxy-2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-[4-(pyridin-4-ylmethoxy)phenyl]phenyl]phenoxy]acetate
SMILESCc1ccc(C)c(S(=O)(=O)Oc2ccc(-c3ccc(OCC(=O)OC(C)(C)C)cc3)c(-c3ccc(OCC(=O)OC(C)(C)C)cc3)c2-c2ccc(OCc3ccncc3)cc2)c1
InChIInChI=1S/C50H51NO10S/c1-33-9-10-34(2)44(29-33)62(54,55)61-43-24-23-42(36-11-17-40(18-12-36)57-31-45(52)59-49(3,4)5)47(37-13-19-41(20-14-37)58-32-46(53)60-50(6,7)8)48(43)38-15-21-39(22-16-38)56-30-35-25-27-51-28-26-35/h9-29H,30-32H2,1-8H3
InChIKeyFTFUIRQZVNCOLX-UHFFFAOYSA-N
MW858.02 g/mol
LogP10.49
Rot. Bonds15

About tert-butyl 2-[4-[4-(2,5-dimethylphenyl)sulfonyloxy-2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-[4-(pyridin-4-ylmethoxy)phenyl]phenyl]phenoxy]acetate

tert-butyl 2-[4-[4-(2,5-dimethylphenyl)sulfonyloxy-2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-[4-(pyridin-4-ylmethoxy)phenyl]phenyl]phenoxy]acetate (PubChem CID 139745443) has the molecular formula C50H51NO10S and a molecular weight of 858.02 g/mol. Its IUPAC name is tert-butyl 2-[4-[4-(2,5-dimethylphenyl)sulfonyloxy-2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-[4-(pyridin-4-ylmethoxy)phenyl]phenyl]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[4-(2,5-dimethylphenyl)sulfonyloxy-2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-[4-(pyridin-4-ylmethoxy)phenyl]phenyl]phenoxy]acetate
PubChem CID139745443
Molecular FormulaC50H51NO10S
Molecular Weight858.02 g/mol
Exact Mass857.32
IUPAC Nametert-butyl 2-[4-[4-(2,5-dimethylphenyl)sulfonyloxy-2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-[4-(pyridin-4-ylmethoxy)phenyl]phenyl]phenoxy]acetate
SMILESCc1ccc(C)c(S(=O)(=O)Oc2ccc(-c3ccc(OCC(=O)OC(C)(C)C)cc3)c(-c3ccc(OCC(=O)OC(C)(C)C)cc3)c2-c2ccc(OCc3ccncc3)cc2)c1
InChIInChI=1S/C50H51NO10S/c1-33-9-10-34(2)44(29-33)62(54,55)61-43-24-23-42(36-11-17-40(18-12-36)57-31-45(52)59-49(3,4)5)47(37-13-19-41(20-14-37)58-32-46(53)60-50(6,7)8)48(43)38-15-21-39(22-16-38)56-30-35-25-27-51-28-26-35/h9-29H,30-32H2,1-8H3
InChIKeyFTFUIRQZVNCOLX-UHFFFAOYSA-N
XLogP10.49
TPSA136.55 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500858.02
LogP ≤ 510.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[4-(2,5-dimethylphenyl)sulfonyloxy-2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-[4-(pyridin-4-ylmethoxy)phenyl]phenyl]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[4-[4-(2,5-dimethylphenyl)sulfonyloxy-2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-[4-(pyridin-4-ylmethoxy)phenyl]phenyl]phenoxy]acetate (CID 139745443) is tert-butyl 2-[4-[4-(2,5-dimethylphenyl)sulfonyloxy-2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-[4-(pyridin-4-ylmethoxy)phenyl]phenyl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-[4-(2,5-dimethylphenyl)sulfonyloxy-2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-[4-(pyridin-4-ylmethoxy)phenyl]phenyl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-[4-(2,5-dimethylphenyl)sulfonyloxy-2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-[4-(pyridin-4-ylmethoxy)phenyl]phenyl]phenoxy]acetate is Cc1ccc(C)c(S(=O)(=O)Oc2ccc(-c3ccc(OCC(=O)OC(C)(C)C)cc3)c(-c3ccc(OCC(=O)OC(C)(C)C)cc3)c2-c2ccc(OCc3ccncc3)cc2)c1.
What is the InChIKey of tert-butyl 2-[4-[4-(2,5-dimethylphenyl)sulfonyloxy-2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-[4-(pyridin-4-ylmethoxy)phenyl]phenyl]phenoxy]acetate?
The InChIKey is FTFUIRQZVNCOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H51NO10S/c1-33-9-10-34(2)44(29-33)62(54,55)61-43-24-23-42(36-11-17-40(18-12-36)57-31-45(52)59-49(3,4)5)47(37-13-19-41(20-14-37)58-32-46(53)60-50(6,7)8)48(43)38-15-21-39(22-16-38)56-30-35-25-27-51-28-26-35/h9-29H,30-32H2,1-8H3.
What are the key properties of tert-butyl 2-[4-[4-(2,5-dimethylphenyl)sulfonyloxy-2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-[4-(pyridin-4-ylmethoxy)phenyl]phenyl]phenoxy]acetate?
tert-butyl 2-[4-[4-(2,5-dimethylphenyl)sulfonyloxy-2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-[4-(pyridin-4-ylmethoxy)phenyl]phenyl]phenoxy]acetate has a molecular weight of 858.02 g/mol, XLogP of 10.49, 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-(2,5-dimethylphenyl)sulfonyloxy-2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-[4-(pyridin-4-ylmethoxy)phenyl]phenyl]phenoxy]acetate is sourced from PubChem (CID 139745443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).