6-[4-[1-[2-[4-(6-prop-2-enylperoxyhexoxy)phenyl]pyrimidin-5-yl]ethenyl]phenoxy]hexyl prop-2-enoate

C36H44N2O6 — CID 59938703

IUPAC6-[4-[1-[2-[4-(6-prop-2-enylperoxyhexoxy)phenyl]pyrimidin-5-yl]ethenyl]phenoxy]hexyl prop-2-enoate
SMILESC=CCOOCCCCCCOc1ccc(-c2ncc(C(=C)c3ccc(OCCCCCCOC(=O)C=C)cc3)cn2)cc1
InChIInChI=1S/C36H44N2O6/c1-4-22-43-44-26-13-9-8-11-24-41-34-20-16-31(17-21-34)36-37-27-32(28-38-36)29(3)30-14-18-33(19-15-30)40-23-10-6-7-12-25-42-35(39)5-2/h4-5,14-21,27-28H,1-3,6-13,22-26H2
InChIKeyKKAFTPSJCUEQED-UHFFFAOYSA-N
MW600.76 g/mol
LogP7.95
Rot. Bonds23

About 6-[4-[1-[2-[4-(6-prop-2-enylperoxyhexoxy)phenyl]pyrimidin-5-yl]ethenyl]phenoxy]hexyl prop-2-enoate

6-[4-[1-[2-[4-(6-prop-2-enylperoxyhexoxy)phenyl]pyrimidin-5-yl]ethenyl]phenoxy]hexyl prop-2-enoate (PubChem CID 59938703) has the molecular formula C36H44N2O6 and a molecular weight of 600.76 g/mol. Its IUPAC name is 6-[4-[1-[2-[4-(6-prop-2-enylperoxyhexoxy)phenyl]pyrimidin-5-yl]ethenyl]phenoxy]hexyl prop-2-enoate.

Molecular Properties

Compound Name6-[4-[1-[2-[4-(6-prop-2-enylperoxyhexoxy)phenyl]pyrimidin-5-yl]ethenyl]phenoxy]hexyl prop-2-enoate
PubChem CID59938703
Molecular FormulaC36H44N2O6
Molecular Weight600.76 g/mol
Exact Mass600.32
IUPAC Name6-[4-[1-[2-[4-(6-prop-2-enylperoxyhexoxy)phenyl]pyrimidin-5-yl]ethenyl]phenoxy]hexyl prop-2-enoate
SMILESC=CCOOCCCCCCOc1ccc(-c2ncc(C(=C)c3ccc(OCCCCCCOC(=O)C=C)cc3)cn2)cc1
InChIInChI=1S/C36H44N2O6/c1-4-22-43-44-26-13-9-8-11-24-41-34-20-16-31(17-21-34)36-37-27-32(28-38-36)29(3)30-14-18-33(19-15-30)40-23-10-6-7-12-25-42-35(39)5-2/h4-5,14-21,27-28H,1-3,6-13,22-26H2
InChIKeyKKAFTPSJCUEQED-UHFFFAOYSA-N
XLogP7.95
TPSA89.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.76
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

6-[4-(4-acetylphenyl)phenoxy]hexyl prop-2-enoate
CID 20588637
3-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258
7-(2-phenylpyrimidin-5-yl)oxyheptyl prop-2-enoate
CID 140977152
[(2S,3S)-3-[2-[4-(8-prop-2-enoyloxyoctoxy)phenyl]pyrimidine-5-carbonyl]oxy-1,4-dioxan-2-yl] 2-[4-(8-prop-2-enoyloxyoctoxy)phenyl]pyrimidine-5-carboxylate
CID 70117320
4-(10-prop-2-enoyloxydecoxy)benzoic acid
CID 18942550
[4-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 20586860
methyl 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 58785395
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337
[(1R,2R)-2-[4-[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]benzoyl]oxycyclohexyl] 4-[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]benzoate
CID 54025851
4-prop-2-enylperoxybutyl prop-2-enoate
CID 20675769
[4-(6-prop-2-enoyloxyhexoxy)benzoyl] 4-phenylbenzoate
CID 174791572
6-[6-[2-fluoro-4-(6-prop-2-enylperoxyhexoxy)phenyl]naphthalen-2-yl]oxyhexyl prop-2-enoate
CID 54012328

Frequently Asked Questions

What is the IUPAC name of 6-[4-[1-[2-[4-(6-prop-2-enylperoxyhexoxy)phenyl]pyrimidin-5-yl]ethenyl]phenoxy]hexyl prop-2-enoate?
The IUPAC name of 6-[4-[1-[2-[4-(6-prop-2-enylperoxyhexoxy)phenyl]pyrimidin-5-yl]ethenyl]phenoxy]hexyl prop-2-enoate (CID 59938703) is 6-[4-[1-[2-[4-(6-prop-2-enylperoxyhexoxy)phenyl]pyrimidin-5-yl]ethenyl]phenoxy]hexyl prop-2-enoate.
What is the SMILES notation for 6-[4-[1-[2-[4-(6-prop-2-enylperoxyhexoxy)phenyl]pyrimidin-5-yl]ethenyl]phenoxy]hexyl prop-2-enoate?
The canonical SMILES for 6-[4-[1-[2-[4-(6-prop-2-enylperoxyhexoxy)phenyl]pyrimidin-5-yl]ethenyl]phenoxy]hexyl prop-2-enoate is C=CCOOCCCCCCOc1ccc(-c2ncc(C(=C)c3ccc(OCCCCCCOC(=O)C=C)cc3)cn2)cc1.
What is the InChIKey of 6-[4-[1-[2-[4-(6-prop-2-enylperoxyhexoxy)phenyl]pyrimidin-5-yl]ethenyl]phenoxy]hexyl prop-2-enoate?
The InChIKey is KKAFTPSJCUEQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N2O6/c1-4-22-43-44-26-13-9-8-11-24-41-34-20-16-31(17-21-34)36-37-27-32(28-38-36)29(3)30-14-18-33(19-15-30)40-23-10-6-7-12-25-42-35(39)5-2/h4-5,14-21,27-28H,1-3,6-13,22-26H2.
What are the key properties of 6-[4-[1-[2-[4-(6-prop-2-enylperoxyhexoxy)phenyl]pyrimidin-5-yl]ethenyl]phenoxy]hexyl prop-2-enoate?
6-[4-[1-[2-[4-(6-prop-2-enylperoxyhexoxy)phenyl]pyrimidin-5-yl]ethenyl]phenoxy]hexyl prop-2-enoate has a molecular weight of 600.76 g/mol, XLogP of 7.95, 23 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[1-[2-[4-(6-prop-2-enylperoxyhexoxy)phenyl]pyrimidin-5-yl]ethenyl]phenoxy]hexyl prop-2-enoate is sourced from PubChem (CID 59938703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).