4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 1-O-[8-[4-[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate

C48H61NO12 — CID 58030561

IUPAC4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 1-O-[8-[4-[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate
SMILESC=CC(=O)OCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCCCOC(=O)CCC(=O)OC4CC(C)(C)N(C)C(C)(C)C4)cc3)cc2)cc1
InChIInChI=1S/C48H61NO12/c1-7-42(50)57-32-14-31-56-38-21-17-36(18-22-38)46(54)61-40-25-23-39(24-26-40)60-45(53)35-15-19-37(20-16-35)55-29-12-10-8-9-11-13-30-58-43(51)27-28-44(52)59-41-33-47(2,3)49(6)48(4,5)34-41/h7,15-26,41H,1,8-14,27-34H2,2-6H3
InChIKeyZONQNSFFLWNMFY-UHFFFAOYSA-N
MW844.01 g/mol
LogP8.86
Rot. Bonds24

About 4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 1-O-[8-[4-[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate

4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 1-O-[8-[4-[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate (PubChem CID 58030561) has the molecular formula C48H61NO12 and a molecular weight of 844.01 g/mol. Its IUPAC name is 4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 1-O-[8-[4-[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate.

Molecular Properties

Compound Name4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 1-O-[8-[4-[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate
PubChem CID58030561
Molecular FormulaC48H61NO12
Molecular Weight844.01 g/mol
Exact Mass843.42
IUPAC Name4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 1-O-[8-[4-[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate
SMILESC=CC(=O)OCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCCCOC(=O)CCC(=O)OC4CC(C)(C)N(C)C(C)(C)C4)cc3)cc2)cc1
InChIInChI=1S/C48H61NO12/c1-7-42(50)57-32-14-31-56-38-21-17-36(18-22-38)46(54)61-40-25-23-39(24-26-40)60-45(53)35-15-19-37(20-16-35)55-29-12-10-8-9-11-13-30-58-43(51)27-28-44(52)59-41-33-47(2,3)49(6)48(4,5)34-41/h7,15-26,41H,1,8-14,27-34H2,2-6H3
InChIKeyZONQNSFFLWNMFY-UHFFFAOYSA-N
XLogP8.86
TPSA153.20 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.01
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 1-O-[8-[4-[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate with MolForge

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Related Compounds

4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 1-O-[3,3,6,6-tetramethyl-8-[4-[4-[4-(2,2,4,4-tetramethyl-5-prop-2-enoyloxypentoxy)benzoyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate
CID 123824871
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
1-O-[6-[4-(4-acetyloxy-2-methylphenoxy)carbonylphenoxy]hexyl] 4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) butanedioate
CID 58030553
[4-(4-ethoxy-4-oxobutoxy)carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 141275696
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337
[4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 118547325
1-O-[6-oxo-6-[6-oxo-6-[6-oxo-6-[6-oxo-6-[6-oxo-6-[6-oxo-6-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octoxy]hexoxy]hexoxy]hexoxy]hexoxy]hexoxy]hexyl] 4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) butanedioate
CID 175970520
[4-[4-(7-oxonon-8-enoxy)phenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 118528788
[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 58019589
4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 23516352
[4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxycyclohexa-1,3-dien-1-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 137454130
2-[4-[4-(4-prop-2-enoyloxybenzoyl)oxyphenoxy]carbonylphenoxy]ethyl 4-(9-prop-2-enoyloxynonoxy)benzoate
CID 59181148

Frequently Asked Questions

What is the IUPAC name of 4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 1-O-[8-[4-[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate?
The IUPAC name of 4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 1-O-[8-[4-[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate (CID 58030561) is 4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 1-O-[8-[4-[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate.
What is the SMILES notation for 4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 1-O-[8-[4-[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate?
The canonical SMILES for 4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 1-O-[8-[4-[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate is C=CC(=O)OCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCCCOC(=O)CCC(=O)OC4CC(C)(C)N(C)C(C)(C)C4)cc3)cc2)cc1.
What is the InChIKey of 4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 1-O-[8-[4-[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate?
The InChIKey is ZONQNSFFLWNMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H61NO12/c1-7-42(50)57-32-14-31-56-38-21-17-36(18-22-38)46(54)61-40-25-23-39(24-26-40)60-45(53)35-15-19-37(20-16-35)55-29-12-10-8-9-11-13-30-58-43(51)27-28-44(52)59-41-33-47(2,3)49(6)48(4,5)34-41/h7,15-26,41H,1,8-14,27-34H2,2-6H3.
What are the key properties of 4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 1-O-[8-[4-[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate?
4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 1-O-[8-[4-[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate has a molecular weight of 844.01 g/mol, XLogP of 8.86, 24 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 1-O-[8-[4-[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate is sourced from PubChem (CID 58030561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).