[6-[[4-(4-propa-1,2-dienylperoxybutoxy)phenoxy]methoxy]naphthalen-2-yl] 4-[4-[(E)-prop-1-enyl]peroxybutoxy]benzoate

C38H40O10 — CID 58690147

IUPAC[6-[[4-(4-propa-1,2-dienylperoxybutoxy)phenoxy]methoxy]naphthalen-2-yl] 4-[4-[(E)-prop-1-enyl]peroxybutoxy]benzoate
SMILESC=C=COOCCCCOc1ccc(OCOc2ccc3cc(OC(=O)c4ccc(OCCCCOO/C=C/C)cc4)ccc3c2)cc1
InChIInChI=1S/C38H40O10/c1-3-21-44-46-25-7-5-23-40-33-13-9-30(10-14-33)38(39)48-37-16-12-31-27-36(15-11-32(31)28-37)43-29-42-35-19-17-34(18-20-35)41-24-6-8-26-47-45-22-4-2/h3,9-22,27-28H,2,5-8,23-26,29H2,1H3/b21-3+
InChIKeyGIUBITZALRWIOH-WSVFEZOKSA-N
MW656.73 g/mol
LogP8.52
Rot. Bonds22

About [6-[[4-(4-propa-1,2-dienylperoxybutoxy)phenoxy]methoxy]naphthalen-2-yl] 4-[4-[(E)-prop-1-enyl]peroxybutoxy]benzoate

[6-[[4-(4-propa-1,2-dienylperoxybutoxy)phenoxy]methoxy]naphthalen-2-yl] 4-[4-[(E)-prop-1-enyl]peroxybutoxy]benzoate (PubChem CID 58690147) has the molecular formula C38H40O10 and a molecular weight of 656.73 g/mol. Its IUPAC name is [6-[[4-(4-propa-1,2-dienylperoxybutoxy)phenoxy]methoxy]naphthalen-2-yl] 4-[4-[(E)-prop-1-enyl]peroxybutoxy]benzoate.

Molecular Properties

Compound Name[6-[[4-(4-propa-1,2-dienylperoxybutoxy)phenoxy]methoxy]naphthalen-2-yl] 4-[4-[(E)-prop-1-enyl]peroxybutoxy]benzoate
PubChem CID58690147
Molecular FormulaC38H40O10
Molecular Weight656.73 g/mol
Exact Mass656.26
IUPAC Name[6-[[4-(4-propa-1,2-dienylperoxybutoxy)phenoxy]methoxy]naphthalen-2-yl] 4-[4-[(E)-prop-1-enyl]peroxybutoxy]benzoate
SMILESC=C=COOCCCCOc1ccc(OCOc2ccc3cc(OC(=O)c4ccc(OCCCCOO/C=C/C)cc4)ccc3c2)cc1
InChIInChI=1S/C38H40O10/c1-3-21-44-46-25-7-5-23-40-33-13-9-30(10-14-33)38(39)48-37-16-12-31-27-36(15-11-32(31)28-37)43-29-42-35-19-17-34(18-20-35)41-24-6-8-26-47-45-22-4-2/h3,9-22,27-28H,2,5-8,23-26,29H2,1H3/b21-3+
InChIKeyGIUBITZALRWIOH-WSVFEZOKSA-N
XLogP8.52
TPSA100.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.73
LogP ≤ 58.52
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze [6-[[4-(4-propa-1,2-dienylperoxybutoxy)phenoxy]methoxy]naphthalen-2-yl] 4-[4-[(E)-prop-1-enyl]peroxybutoxy]benzoate with MolForge

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Related Compounds

2-methyl-6-[[4-(6-propa-1,2-dienylperoxyhexoxy)phenoxy]methoxy]naphthalene
CID 59518350
[4-(5-propa-1,2-dienylperoxypentoxy)phenyl] 6-[4-[1-[3-(2-methoxyethoxy)propoxy]ethenyl]benzoyl]oxynaphthalene-2-carboxylate
CID 58099910
naphthalen-2-yl 4-hexoxybenzoate
CID 23011426
[3-methyl-4-[[4-(3-prop-2-enoyloxypropoxy)phenoxy]methoxy]phenyl] 4-(3-ethenylperoxypropoxy)benzoate
CID 59755195
6-(6-prop-1-enoxyhexoxy)naphthalene-2-carboxylic acid
CID 150671699
(4-methoxycarbonylphenyl) 6-heptoxynaphthalene-2-carboxylate
CID 90137749
(4-hex-5-enoxyphenyl) 4-hex-5-enoxybenzoate
CID 86174635
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202

Frequently Asked Questions

What is the IUPAC name of [6-[[4-(4-propa-1,2-dienylperoxybutoxy)phenoxy]methoxy]naphthalen-2-yl] 4-[4-[(E)-prop-1-enyl]peroxybutoxy]benzoate?
The IUPAC name of [6-[[4-(4-propa-1,2-dienylperoxybutoxy)phenoxy]methoxy]naphthalen-2-yl] 4-[4-[(E)-prop-1-enyl]peroxybutoxy]benzoate (CID 58690147) is [6-[[4-(4-propa-1,2-dienylperoxybutoxy)phenoxy]methoxy]naphthalen-2-yl] 4-[4-[(E)-prop-1-enyl]peroxybutoxy]benzoate.
What is the SMILES notation for [6-[[4-(4-propa-1,2-dienylperoxybutoxy)phenoxy]methoxy]naphthalen-2-yl] 4-[4-[(E)-prop-1-enyl]peroxybutoxy]benzoate?
The canonical SMILES for [6-[[4-(4-propa-1,2-dienylperoxybutoxy)phenoxy]methoxy]naphthalen-2-yl] 4-[4-[(E)-prop-1-enyl]peroxybutoxy]benzoate is C=C=COOCCCCOc1ccc(OCOc2ccc3cc(OC(=O)c4ccc(OCCCCOO/C=C/C)cc4)ccc3c2)cc1.
What is the InChIKey of [6-[[4-(4-propa-1,2-dienylperoxybutoxy)phenoxy]methoxy]naphthalen-2-yl] 4-[4-[(E)-prop-1-enyl]peroxybutoxy]benzoate?
The InChIKey is GIUBITZALRWIOH-WSVFEZOKSA-N. The full InChI is InChI=1S/C38H40O10/c1-3-21-44-46-25-7-5-23-40-33-13-9-30(10-14-33)38(39)48-37-16-12-31-27-36(15-11-32(31)28-37)43-29-42-35-19-17-34(18-20-35)41-24-6-8-26-47-45-22-4-2/h3,9-22,27-28H,2,5-8,23-26,29H2,1H3/b21-3+.
What are the key properties of [6-[[4-(4-propa-1,2-dienylperoxybutoxy)phenoxy]methoxy]naphthalen-2-yl] 4-[4-[(E)-prop-1-enyl]peroxybutoxy]benzoate?
[6-[[4-(4-propa-1,2-dienylperoxybutoxy)phenoxy]methoxy]naphthalen-2-yl] 4-[4-[(E)-prop-1-enyl]peroxybutoxy]benzoate has a molecular weight of 656.73 g/mol, XLogP of 8.52, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[4-(4-propa-1,2-dienylperoxybutoxy)phenoxy]methoxy]naphthalen-2-yl] 4-[4-[(E)-prop-1-enyl]peroxybutoxy]benzoate is sourced from PubChem (CID 58690147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).