tert-butyl 4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-4-[(1E,6E)-7-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]-3,5-dioxohepta-1,6-dienyl]phenoxy]butanoate

C47H68O16 — CID 147691140

IUPACtert-butyl 4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-4-[(1E,6E)-7-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]-3,5-dioxohepta-1,6-dienyl]phenoxy]butanoate
SMILESCC(C)(C)OC(=O)CCCOc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OCCCC(=O)OC(C)(C)C)c(OCCOCCOCCO)c2)cc1OCCOCCOCCO
InChIInChI=1S/C47H68O16/c1-46(2,3)62-44(52)9-7-21-58-40-17-13-36(33-42(40)60-31-29-56-27-25-54-23-19-48)11-15-38(50)35-39(51)16-12-37-14-18-41(59-22-8-10-45(53)63-47(4,5)6)43(34-37)61-32-30-57-28-26-55-24-20-49/h11-18,33-34,48-49H,7-10,19-32,35H2,1-6H3/b15-11+,16-12+
InChIKeyGQZSWRJGYCKHMN-JOBJLJCHSA-N
MW889.04 g/mol
LogP5.75
Rot. Bonds34

About tert-butyl 4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-4-[(1E,6E)-7-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]-3,5-dioxohepta-1,6-dienyl]phenoxy]butanoate

tert-butyl 4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-4-[(1E,6E)-7-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]-3,5-dioxohepta-1,6-dienyl]phenoxy]butanoate (PubChem CID 147691140) has the molecular formula C47H68O16 and a molecular weight of 889.04 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-4-[(1E,6E)-7-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]-3,5-dioxohepta-1,6-dienyl]phenoxy]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-4-[(1E,6E)-7-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]-3,5-dioxohepta-1,6-dienyl]phenoxy]butanoate
PubChem CID147691140
Molecular FormulaC47H68O16
Molecular Weight889.04 g/mol
Exact Mass888.45
IUPAC Nametert-butyl 4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-4-[(1E,6E)-7-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]-3,5-dioxohepta-1,6-dienyl]phenoxy]butanoate
SMILESCC(C)(C)OC(=O)CCCOc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OCCCC(=O)OC(C)(C)C)c(OCCOCCOCCO)c2)cc1OCCOCCOCCO
InChIInChI=1S/C47H68O16/c1-46(2,3)62-44(52)9-7-21-58-40-17-13-36(33-42(40)60-31-29-56-27-25-54-23-19-48)11-15-38(50)35-39(51)16-12-37-14-18-41(59-22-8-10-45(53)63-47(4,5)6)43(34-37)61-32-30-57-28-26-55-24-20-49/h11-18,33-34,48-49H,7-10,19-32,35H2,1-6H3/b15-11+,16-12+
InChIKeyGQZSWRJGYCKHMN-JOBJLJCHSA-N
XLogP5.75
TPSA201.04 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds34
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500889.04
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-4-[(1E,6E)-7-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]-3,5-dioxohepta-1,6-dienyl]phenoxy]butanoate with MolForge

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Related Compounds

methyl 4-[(E)-2-[3,4-bis[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]benzoate
CID 68981232
tert-butyl 4-[4-[(1E,6E)-7-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]naphthalen-1-yl]-3,5-dioxohepta-1,6-dienyl]naphthalen-1-yl]oxybutanoate
CID 159629981
tert-butyl N-[2-[4-[(1E,6E)-7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenoxy]ethyl]carbamate
CID 126613894
3-[3-methoxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]prop-2-enoic acid
CID 77022183
tert-butyl 6-(2-chloro-4-formylphenoxy)hexanoate
CID 134562434
tert-butyl 2-[4-formyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]acetate
CID 19085805
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(3-methoxy-4-pentoxyphenyl)hepta-1,6-diene-3,5-dione
CID 46946665
1-[4-(3-(18F)fluoropropoxy)-3-methoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 91543491
[4-[(1E,6E)-7-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N-(2-aminoethyl)-N-methylcarbamate
CID 71504796
ethyl (E)-3-[3,4-bis(2-fluoroethoxy)phenyl]prop-2-enoate
CID 134093301
tert-butyl N-[2-[2-methoxy-4-[(1E,6E)-7-[3-methoxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-4-methyl-3,5-dioxohepta-1,6-dienyl]phenoxy]ethyl]carbamate
CID 126635920

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-4-[(1E,6E)-7-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]-3,5-dioxohepta-1,6-dienyl]phenoxy]butanoate?
The IUPAC name of tert-butyl 4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-4-[(1E,6E)-7-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]-3,5-dioxohepta-1,6-dienyl]phenoxy]butanoate (CID 147691140) is tert-butyl 4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-4-[(1E,6E)-7-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]-3,5-dioxohepta-1,6-dienyl]phenoxy]butanoate.
What is the SMILES notation for tert-butyl 4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-4-[(1E,6E)-7-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]-3,5-dioxohepta-1,6-dienyl]phenoxy]butanoate?
The canonical SMILES for tert-butyl 4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-4-[(1E,6E)-7-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]-3,5-dioxohepta-1,6-dienyl]phenoxy]butanoate is CC(C)(C)OC(=O)CCCOc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OCCCC(=O)OC(C)(C)C)c(OCCOCCOCCO)c2)cc1OCCOCCOCCO.
What is the InChIKey of tert-butyl 4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-4-[(1E,6E)-7-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]-3,5-dioxohepta-1,6-dienyl]phenoxy]butanoate?
The InChIKey is GQZSWRJGYCKHMN-JOBJLJCHSA-N. The full InChI is InChI=1S/C47H68O16/c1-46(2,3)62-44(52)9-7-21-58-40-17-13-36(33-42(40)60-31-29-56-27-25-54-23-19-48)11-15-38(50)35-39(51)16-12-37-14-18-41(59-22-8-10-45(53)63-47(4,5)6)43(34-37)61-32-30-57-28-26-55-24-20-49/h11-18,33-34,48-49H,7-10,19-32,35H2,1-6H3/b15-11+,16-12+.
What are the key properties of tert-butyl 4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-4-[(1E,6E)-7-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]-3,5-dioxohepta-1,6-dienyl]phenoxy]butanoate?
tert-butyl 4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-4-[(1E,6E)-7-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]-3,5-dioxohepta-1,6-dienyl]phenoxy]butanoate has a molecular weight of 889.04 g/mol, XLogP of 5.75, 34 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-4-[(1E,6E)-7-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]-3,5-dioxohepta-1,6-dienyl]phenoxy]butanoate is sourced from PubChem (CID 147691140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).