4-[6-[3-ethyl-4-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxyphenoxy]carbonylnaphthalen-2-yl]oxybutyl 6-(8-prop-2-enoyloxyoctoxy)naphthalene-2-carboxylate

C59H56O12 — CID 59181147

IUPAC4-[6-[3-ethyl-4-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxyphenoxy]carbonylnaphthalen-2-yl]oxybutyl 6-(8-prop-2-enoyloxyoctoxy)naphthalene-2-carboxylate
SMILESC=CC(=O)OCCCCCCCCOc1ccc2cc(C(=O)OCCCCOc3ccc4cc(C(=O)Oc5ccc(OC(=O)c6ccc7cc(OC(=O)C=C)ccc7c6)c(CC)c5)ccc4c3)ccc2c1
InChIInChI=1S/C59H56O12/c1-4-40-36-53(27-28-54(40)71-59(64)49-20-17-46-39-52(69-56(61)6-3)26-23-43(46)35-49)70-58(63)48-19-16-45-38-51(25-22-42(45)34-48)66-30-13-14-32-68-57(62)47-18-15-44-37-50(24-21-41(44)33-47)65-29-11-9-7-8-10-12-31-67-55(60)5-2/h5-6,15-28,33-39H,2-4,7-14,29-32H2,1H3
InChIKeyVXPKHDQLXGHGDD-UHFFFAOYSA-N
MW957.08 g/mol
LogP12.70
Rot. Bonds25

About 4-[6-[3-ethyl-4-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxyphenoxy]carbonylnaphthalen-2-yl]oxybutyl 6-(8-prop-2-enoyloxyoctoxy)naphthalene-2-carboxylate

4-[6-[3-ethyl-4-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxyphenoxy]carbonylnaphthalen-2-yl]oxybutyl 6-(8-prop-2-enoyloxyoctoxy)naphthalene-2-carboxylate (PubChem CID 59181147) has the molecular formula C59H56O12 and a molecular weight of 957.08 g/mol. Its IUPAC name is 4-[6-[3-ethyl-4-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxyphenoxy]carbonylnaphthalen-2-yl]oxybutyl 6-(8-prop-2-enoyloxyoctoxy)naphthalene-2-carboxylate.

Molecular Properties

Compound Name4-[6-[3-ethyl-4-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxyphenoxy]carbonylnaphthalen-2-yl]oxybutyl 6-(8-prop-2-enoyloxyoctoxy)naphthalene-2-carboxylate
PubChem CID59181147
Molecular FormulaC59H56O12
Molecular Weight957.08 g/mol
Exact Mass956.38
IUPAC Name4-[6-[3-ethyl-4-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxyphenoxy]carbonylnaphthalen-2-yl]oxybutyl 6-(8-prop-2-enoyloxyoctoxy)naphthalene-2-carboxylate
SMILESC=CC(=O)OCCCCCCCCOc1ccc2cc(C(=O)OCCCCOc3ccc4cc(C(=O)Oc5ccc(OC(=O)c6ccc7cc(OC(=O)C=C)ccc7c6)c(CC)c5)ccc4c3)ccc2c1
InChIInChI=1S/C59H56O12/c1-4-40-36-53(27-28-54(40)71-59(64)49-20-17-46-39-52(69-56(61)6-3)26-23-43(46)35-49)70-58(63)48-19-16-45-38-51(25-22-42(45)34-48)66-30-13-14-32-68-57(62)47-18-15-44-37-50(24-21-41(44)33-47)65-29-11-9-7-8-10-12-31-67-55(60)5-2/h5-6,15-28,33-39H,2-4,7-14,29-32H2,1H3
InChIKeyVXPKHDQLXGHGDD-UHFFFAOYSA-N
XLogP12.70
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500957.08
LogP ≤ 512.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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-[6-[3-ethyl-4-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxyphenoxy]carbonylnaphthalen-2-yl]oxybutyl 6-(8-prop-2-enoyloxyoctoxy)naphthalene-2-carboxylate with MolForge

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Related Compounds

[3-hydroxy-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
CID 89003490
[3-propanoyl-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
CID 59582800
[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2-propylphenyl] 6-(2-methylprop-2-enoyloxy)naphthalene-2-carboxylate
CID 59629928
[4-[6-[3,4-bis[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxynaphthalene-2-carbonyl]oxy-3-(2-oxopropyl)phenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
CID 58141873
[3-[7-[2,5-bis[[4-(11-prop-2-enoyloxyundecoxy)benzoyl]oxy]phenyl]heptyl]-4-[4-(11-prop-2-enoyloxyundecoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 23374057
[3-[8-[2,5-bis[[4-(7-prop-2-enoyloxyheptoxy)benzoyl]oxy]phenyl]octyl]-4-[4-(7-prop-2-enoyloxyheptoxy)benzoyl]oxyphenyl] 4-(7-prop-2-enoyloxyheptoxy)benzoate
CID 23374046
[3-[10-[2,5-bis[[4-(7-prop-2-enoyloxyheptoxy)benzoyl]oxy]phenyl]decyl]-4-[4-(7-prop-2-enoyloxyheptoxy)benzoyl]oxyphenyl] 4-(7-prop-2-enoyloxyheptoxy)benzoate
CID 23374048
(2,4-dimethylphenyl) 6-(4-prop-2-enoyloxybutoxy)naphthalene-2-carboxylate
CID 90050408
ethane;[3-ethyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;propane
CID 144756810
[2-methyl-4-(2-methyl-4-propylphenoxy)carbonylphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
CID 118581891
6-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyhexyl 2,5-bis[[4-(11-prop-2-enoyloxyundecoxy)benzoyl]oxy]benzoate
CID 23355751
[3,4-bis[[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxy]phenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate
CID 23355747

Frequently Asked Questions

What is the IUPAC name of 4-[6-[3-ethyl-4-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxyphenoxy]carbonylnaphthalen-2-yl]oxybutyl 6-(8-prop-2-enoyloxyoctoxy)naphthalene-2-carboxylate?
The IUPAC name of 4-[6-[3-ethyl-4-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxyphenoxy]carbonylnaphthalen-2-yl]oxybutyl 6-(8-prop-2-enoyloxyoctoxy)naphthalene-2-carboxylate (CID 59181147) is 4-[6-[3-ethyl-4-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxyphenoxy]carbonylnaphthalen-2-yl]oxybutyl 6-(8-prop-2-enoyloxyoctoxy)naphthalene-2-carboxylate.
What is the SMILES notation for 4-[6-[3-ethyl-4-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxyphenoxy]carbonylnaphthalen-2-yl]oxybutyl 6-(8-prop-2-enoyloxyoctoxy)naphthalene-2-carboxylate?
The canonical SMILES for 4-[6-[3-ethyl-4-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxyphenoxy]carbonylnaphthalen-2-yl]oxybutyl 6-(8-prop-2-enoyloxyoctoxy)naphthalene-2-carboxylate is C=CC(=O)OCCCCCCCCOc1ccc2cc(C(=O)OCCCCOc3ccc4cc(C(=O)Oc5ccc(OC(=O)c6ccc7cc(OC(=O)C=C)ccc7c6)c(CC)c5)ccc4c3)ccc2c1.
What is the InChIKey of 4-[6-[3-ethyl-4-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxyphenoxy]carbonylnaphthalen-2-yl]oxybutyl 6-(8-prop-2-enoyloxyoctoxy)naphthalene-2-carboxylate?
The InChIKey is VXPKHDQLXGHGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H56O12/c1-4-40-36-53(27-28-54(40)71-59(64)49-20-17-46-39-52(69-56(61)6-3)26-23-43(46)35-49)70-58(63)48-19-16-45-38-51(25-22-42(45)34-48)66-30-13-14-32-68-57(62)47-18-15-44-37-50(24-21-41(44)33-47)65-29-11-9-7-8-10-12-31-67-55(60)5-2/h5-6,15-28,33-39H,2-4,7-14,29-32H2,1H3.
What are the key properties of 4-[6-[3-ethyl-4-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxyphenoxy]carbonylnaphthalen-2-yl]oxybutyl 6-(8-prop-2-enoyloxyoctoxy)naphthalene-2-carboxylate?
4-[6-[3-ethyl-4-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxyphenoxy]carbonylnaphthalen-2-yl]oxybutyl 6-(8-prop-2-enoyloxyoctoxy)naphthalene-2-carboxylate has a molecular weight of 957.08 g/mol, XLogP of 12.70, 25 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[3-ethyl-4-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxyphenoxy]carbonylnaphthalen-2-yl]oxybutyl 6-(8-prop-2-enoyloxyoctoxy)naphthalene-2-carboxylate is sourced from PubChem (CID 59181147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).