[4-(5-propa-1,2-dienylperoxypentoxy)phenyl] 6-[4-[1-[3-(2-methoxyethoxy)propoxy]ethenyl]benzoyl]oxynaphthalene-2-carboxylate

C40H42O10 — CID 58099910

IUPAC[4-(5-propa-1,2-dienylperoxypentoxy)phenyl] 6-[4-[1-[3-(2-methoxyethoxy)propoxy]ethenyl]benzoyl]oxynaphthalene-2-carboxylate
SMILESC=C=COOCCCCCOc1ccc(OC(=O)c2ccc3cc(OC(=O)c4ccc(C(=C)OCCCOCCOC)cc4)ccc3c2)cc1
InChIInChI=1S/C40H42O10/c1-4-21-47-48-25-7-5-6-23-46-36-17-19-37(20-18-36)49-40(42)35-14-13-34-29-38(16-15-33(34)28-35)50-39(41)32-11-9-31(10-12-32)30(2)45-24-8-22-44-27-26-43-3/h9-21,28-29H,1-2,5-8,22-27H2,3H3
InChIKeyJJIPZOFOIITHLB-UHFFFAOYSA-N
MW682.77 g/mol
LogP8.11
Rot. Bonds22

About [4-(5-propa-1,2-dienylperoxypentoxy)phenyl] 6-[4-[1-[3-(2-methoxyethoxy)propoxy]ethenyl]benzoyl]oxynaphthalene-2-carboxylate

[4-(5-propa-1,2-dienylperoxypentoxy)phenyl] 6-[4-[1-[3-(2-methoxyethoxy)propoxy]ethenyl]benzoyl]oxynaphthalene-2-carboxylate (PubChem CID 58099910) has the molecular formula C40H42O10 and a molecular weight of 682.77 g/mol. Its IUPAC name is [4-(5-propa-1,2-dienylperoxypentoxy)phenyl] 6-[4-[1-[3-(2-methoxyethoxy)propoxy]ethenyl]benzoyl]oxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[4-(5-propa-1,2-dienylperoxypentoxy)phenyl] 6-[4-[1-[3-(2-methoxyethoxy)propoxy]ethenyl]benzoyl]oxynaphthalene-2-carboxylate
PubChem CID58099910
Molecular FormulaC40H42O10
Molecular Weight682.77 g/mol
Exact Mass682.28
IUPAC Name[4-(5-propa-1,2-dienylperoxypentoxy)phenyl] 6-[4-[1-[3-(2-methoxyethoxy)propoxy]ethenyl]benzoyl]oxynaphthalene-2-carboxylate
SMILESC=C=COOCCCCCOc1ccc(OC(=O)c2ccc3cc(OC(=O)c4ccc(C(=C)OCCCOCCOC)cc4)ccc3c2)cc1
InChIInChI=1S/C40H42O10/c1-4-21-47-48-25-7-5-6-23-46-36-17-19-37(20-18-36)49-40(42)35-14-13-34-29-38(16-15-33(34)28-35)50-39(41)32-11-9-31(10-12-32)30(2)45-24-8-22-44-27-26-43-3/h9-21,28-29H,1-2,5-8,22-27H2,3H3
InChIKeyJJIPZOFOIITHLB-UHFFFAOYSA-N
XLogP8.11
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.77
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[6-[[4-(4-propa-1,2-dienylperoxybutoxy)phenoxy]methoxy]naphthalen-2-yl] 4-[4-[(E)-prop-1-enyl]peroxybutoxy]benzoate
CID 58690147
methyl 4-[1-[3-(3-methoxypropoxy)propoxy]ethenyl]benzoate
CID 118579626
(4-methoxyphenyl) 4-(6-methoxyhexoxy)benzoate
CID 142377359
(4-methoxycarbonylphenyl) 6-heptoxynaphthalene-2-carboxylate
CID 90137749
2-(2-methoxyethoxy)ethyl 6-[2-[6-[2-(2-methoxyethoxy)ethoxycarbonyl]naphthalen-2-yl]oxyethoxy]naphthalene-2-carboxylate
CID 143968517
phenyl 6-[12-(2-methylprop-2-enoyloxy)dodecoxy]naphthalene-2-carboxylate
CID 100974126
ethyl 4-[3-(2-methoxyethoxy)propoxy]benzoate
CID 103408920
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
2-methyl-6-[[4-(6-propa-1,2-dienylperoxyhexoxy)phenoxy]methoxy]naphthalene
CID 59518350
[4-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]diazenyl]phenyl] 4-heptoxybenzoate
CID 100997085
[4-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 20789540
naphthalen-2-yl 4-hexoxybenzoate
CID 23011426

Frequently Asked Questions

What is the IUPAC name of [4-(5-propa-1,2-dienylperoxypentoxy)phenyl] 6-[4-[1-[3-(2-methoxyethoxy)propoxy]ethenyl]benzoyl]oxynaphthalene-2-carboxylate?
The IUPAC name of [4-(5-propa-1,2-dienylperoxypentoxy)phenyl] 6-[4-[1-[3-(2-methoxyethoxy)propoxy]ethenyl]benzoyl]oxynaphthalene-2-carboxylate (CID 58099910) is [4-(5-propa-1,2-dienylperoxypentoxy)phenyl] 6-[4-[1-[3-(2-methoxyethoxy)propoxy]ethenyl]benzoyl]oxynaphthalene-2-carboxylate.
What is the SMILES notation for [4-(5-propa-1,2-dienylperoxypentoxy)phenyl] 6-[4-[1-[3-(2-methoxyethoxy)propoxy]ethenyl]benzoyl]oxynaphthalene-2-carboxylate?
The canonical SMILES for [4-(5-propa-1,2-dienylperoxypentoxy)phenyl] 6-[4-[1-[3-(2-methoxyethoxy)propoxy]ethenyl]benzoyl]oxynaphthalene-2-carboxylate is C=C=COOCCCCCOc1ccc(OC(=O)c2ccc3cc(OC(=O)c4ccc(C(=C)OCCCOCCOC)cc4)ccc3c2)cc1.
What is the InChIKey of [4-(5-propa-1,2-dienylperoxypentoxy)phenyl] 6-[4-[1-[3-(2-methoxyethoxy)propoxy]ethenyl]benzoyl]oxynaphthalene-2-carboxylate?
The InChIKey is JJIPZOFOIITHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42O10/c1-4-21-47-48-25-7-5-6-23-46-36-17-19-37(20-18-36)49-40(42)35-14-13-34-29-38(16-15-33(34)28-35)50-39(41)32-11-9-31(10-12-32)30(2)45-24-8-22-44-27-26-43-3/h9-21,28-29H,1-2,5-8,22-27H2,3H3.
What are the key properties of [4-(5-propa-1,2-dienylperoxypentoxy)phenyl] 6-[4-[1-[3-(2-methoxyethoxy)propoxy]ethenyl]benzoyl]oxynaphthalene-2-carboxylate?
[4-(5-propa-1,2-dienylperoxypentoxy)phenyl] 6-[4-[1-[3-(2-methoxyethoxy)propoxy]ethenyl]benzoyl]oxynaphthalene-2-carboxylate has a molecular weight of 682.77 g/mol, XLogP of 8.11, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-propa-1,2-dienylperoxypentoxy)phenyl] 6-[4-[1-[3-(2-methoxyethoxy)propoxy]ethenyl]benzoyl]oxynaphthalene-2-carboxylate is sourced from PubChem (CID 58099910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).