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

C43H48O8 — CID 159629981

IUPACtert-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
SMILESCC(C)(C)OC(=O)CCCOc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OCCCC(=O)OC(C)(C)C)c3ccccc23)c2ccccc12
InChIInChI=1S/C43H48O8/c1-42(2,3)50-40(46)17-11-27-48-38-25-21-30(34-13-7-9-15-36(34)38)19-23-32(44)29-33(45)24-20-31-22-26-39(37-16-10-8-14-35(31)37)49-28-12-18-41(47)51-43(4,5)6/h7-10,13-16,19-26H,11-12,17-18,27-29H2,1-6H3/b23-19+,24-20+
InChIKeyMOZMNMQDYHWDRN-BLVCXSLXSA-N
MW692.85 g/mol
LogP9.25
Rot. Bonds16

About 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

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 (PubChem CID 159629981) has the molecular formula C43H48O8 and a molecular weight of 692.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID159629981
Molecular FormulaC43H48O8
Molecular Weight692.85 g/mol
Exact Mass692.33
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)CCCOc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OCCCC(=O)OC(C)(C)C)c3ccccc23)c2ccccc12
InChIInChI=1S/C43H48O8/c1-42(2,3)50-40(46)17-11-27-48-38-25-21-30(34-13-7-9-15-36(34)38)19-23-32(44)29-33(45)24-20-31-22-26-39(37-16-10-8-14-35(31)37)49-28-12-18-41(47)51-43(4,5)6/h7-10,13-16,19-26H,11-12,17-18,27-29H2,1-6H3/b23-19+,24-20+
InChIKeyMOZMNMQDYHWDRN-BLVCXSLXSA-N
XLogP9.25
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.85
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)CCCOc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OCCCC(=O)OC(C)(C)C)c3ccccc23)c2ccccc12.
What is the InChIKey of 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?
The InChIKey is MOZMNMQDYHWDRN-BLVCXSLXSA-N. The full InChI is InChI=1S/C43H48O8/c1-42(2,3)50-40(46)17-11-27-48-38-25-21-30(34-13-7-9-15-36(34)38)19-23-32(44)29-33(45)24-20-31-22-26-39(37-16-10-8-14-35(31)37)49-28-12-18-41(47)51-43(4,5)6/h7-10,13-16,19-26H,11-12,17-18,27-29H2,1-6H3/b23-19+,24-20+.
What are the key properties of 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?
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 has a molecular weight of 692.85 g/mol, XLogP of 9.25, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159629981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).