1-[[4-[1-[2-(2-methoxyethoxy)ethoxy]ethenyl]phenoxy]methoxy]-2-methyl-4-[[4-(4-prop-2-enylperoxybutoxy)phenoxy]methoxy]benzene

C35H44O10 — CID 121480470

IUPAC1-[[4-[1-[2-(2-methoxyethoxy)ethoxy]ethenyl]phenoxy]methoxy]-2-methyl-4-[[4-(4-prop-2-enylperoxybutoxy)phenoxy]methoxy]benzene
SMILESC=CCOOCCCCOc1ccc(OCOc2ccc(OCOc3ccc(C(=C)OCCOCCOC)cc3)c(C)c2)cc1
InChIInChI=1S/C35H44O10/c1-5-18-44-45-20-7-6-19-39-31-12-14-33(15-13-31)40-26-42-34-16-17-35(28(2)25-34)43-27-41-32-10-8-30(9-11-32)29(3)38-24-23-37-22-21-36-4/h5,8-17,25H,1,3,6-7,18-24,26-27H2,2,4H3
InChIKeyDFVUSNSPMFUYLG-UHFFFAOYSA-N
MW624.73 g/mol
LogP6.77
Rot. Bonds25

About 1-[[4-[1-[2-(2-methoxyethoxy)ethoxy]ethenyl]phenoxy]methoxy]-2-methyl-4-[[4-(4-prop-2-enylperoxybutoxy)phenoxy]methoxy]benzene

1-[[4-[1-[2-(2-methoxyethoxy)ethoxy]ethenyl]phenoxy]methoxy]-2-methyl-4-[[4-(4-prop-2-enylperoxybutoxy)phenoxy]methoxy]benzene (PubChem CID 121480470) has the molecular formula C35H44O10 and a molecular weight of 624.73 g/mol. Its IUPAC name is 1-[[4-[1-[2-(2-methoxyethoxy)ethoxy]ethenyl]phenoxy]methoxy]-2-methyl-4-[[4-(4-prop-2-enylperoxybutoxy)phenoxy]methoxy]benzene.

Molecular Properties

Compound Name1-[[4-[1-[2-(2-methoxyethoxy)ethoxy]ethenyl]phenoxy]methoxy]-2-methyl-4-[[4-(4-prop-2-enylperoxybutoxy)phenoxy]methoxy]benzene
PubChem CID121480470
Molecular FormulaC35H44O10
Molecular Weight624.73 g/mol
Exact Mass624.29
IUPAC Name1-[[4-[1-[2-(2-methoxyethoxy)ethoxy]ethenyl]phenoxy]methoxy]-2-methyl-4-[[4-(4-prop-2-enylperoxybutoxy)phenoxy]methoxy]benzene
SMILESC=CCOOCCCCOc1ccc(OCOc2ccc(OCOc3ccc(C(=C)OCCOCCOC)cc3)c(C)c2)cc1
InChIInChI=1S/C35H44O10/c1-5-18-44-45-20-7-6-19-39-31-12-14-33(15-13-31)40-26-42-34-16-17-35(28(2)25-34)43-27-41-32-10-8-30(9-11-32)29(3)38-24-23-37-22-21-36-4/h5,8-17,25H,1,3,6-7,18-24,26-27H2,2,4H3
InChIKeyDFVUSNSPMFUYLG-UHFFFAOYSA-N
XLogP6.77
TPSA92.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.73
LogP ≤ 56.77
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-methyl-4-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]phenyl] 4-[3-(3-methoxypropoxy)propoxymethyl]benzoate
CID 118553458
[3-methyl-4-[[4-(3-prop-2-enoyloxypropoxy)phenoxy]methoxy]phenyl] 4-(3-ethenylperoxypropoxy)benzoate
CID 59755195
[2-methyl-4-[4-(2-prop-2-enoyloxyethoxymethoxy)benzoyl]oxyphenyl] 4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]benzoate
CID 137454184
methane;[3-methyl-4-[[4-[6-(oxiran-2-yl)hexoxy]phenyl]methylperoxy]phenyl] 4-[6-(oxiran-2-yl)hexoxy]benzoate;[3-methyl-4-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]phenyl] 4-[3-(3-methoxypropoxy)propoxymethyl]benzoate
CID 159953816
[2-methyl-4-[(4-octoxyphenoxy)methoxy]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 170546208
[4-[(4-hexoxyphenoxy)methoxy]-2-methylphenyl] 4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoate
CID 170546232
[3-methyl-4-[1-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]ethenoxy]phenyl] 4-(4-prop-2-enoyloxybutoxymethoxy)benzoate
CID 163638227
3-[3-methyl-4-(3-prop-2-enoyloxypropoxy)phenoxy]propyl prop-2-enoate
CID 67394118
[2-methyl-4-[1-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethenoxy]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 144875477
[4-[(4-hexoxyphenoxy)methoxy]-3-methoxycarbonylphenyl] 2-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate
CID 170546219
[4-[(4-methoxyphenoxy)methoxy]-3-methylphenyl] 4-methoxybenzoate
CID 89477375
4-[3-methyl-4-[4-[4-(4-prop-2-enylperoxybutoxy)phenyl]cyclohexyl]phenoxy]butyl prop-2-enoate
CID 90874273

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[1-[2-(2-methoxyethoxy)ethoxy]ethenyl]phenoxy]methoxy]-2-methyl-4-[[4-(4-prop-2-enylperoxybutoxy)phenoxy]methoxy]benzene?
The IUPAC name of 1-[[4-[1-[2-(2-methoxyethoxy)ethoxy]ethenyl]phenoxy]methoxy]-2-methyl-4-[[4-(4-prop-2-enylperoxybutoxy)phenoxy]methoxy]benzene (CID 121480470) is 1-[[4-[1-[2-(2-methoxyethoxy)ethoxy]ethenyl]phenoxy]methoxy]-2-methyl-4-[[4-(4-prop-2-enylperoxybutoxy)phenoxy]methoxy]benzene.
What is the SMILES notation for 1-[[4-[1-[2-(2-methoxyethoxy)ethoxy]ethenyl]phenoxy]methoxy]-2-methyl-4-[[4-(4-prop-2-enylperoxybutoxy)phenoxy]methoxy]benzene?
The canonical SMILES for 1-[[4-[1-[2-(2-methoxyethoxy)ethoxy]ethenyl]phenoxy]methoxy]-2-methyl-4-[[4-(4-prop-2-enylperoxybutoxy)phenoxy]methoxy]benzene is C=CCOOCCCCOc1ccc(OCOc2ccc(OCOc3ccc(C(=C)OCCOCCOC)cc3)c(C)c2)cc1.
What is the InChIKey of 1-[[4-[1-[2-(2-methoxyethoxy)ethoxy]ethenyl]phenoxy]methoxy]-2-methyl-4-[[4-(4-prop-2-enylperoxybutoxy)phenoxy]methoxy]benzene?
The InChIKey is DFVUSNSPMFUYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44O10/c1-5-18-44-45-20-7-6-19-39-31-12-14-33(15-13-31)40-26-42-34-16-17-35(28(2)25-34)43-27-41-32-10-8-30(9-11-32)29(3)38-24-23-37-22-21-36-4/h5,8-17,25H,1,3,6-7,18-24,26-27H2,2,4H3.
What are the key properties of 1-[[4-[1-[2-(2-methoxyethoxy)ethoxy]ethenyl]phenoxy]methoxy]-2-methyl-4-[[4-(4-prop-2-enylperoxybutoxy)phenoxy]methoxy]benzene?
1-[[4-[1-[2-(2-methoxyethoxy)ethoxy]ethenyl]phenoxy]methoxy]-2-methyl-4-[[4-(4-prop-2-enylperoxybutoxy)phenoxy]methoxy]benzene has a molecular weight of 624.73 g/mol, XLogP of 6.77, 25 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[1-[2-(2-methoxyethoxy)ethoxy]ethenyl]phenoxy]methoxy]-2-methyl-4-[[4-(4-prop-2-enylperoxybutoxy)phenoxy]methoxy]benzene is sourced from PubChem (CID 121480470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).