prop-2-enoyloxymethyl (E)-3-[4-[[4-(4-oxohex-5-en-1-ynyl)phenyl]methoxy]phenyl]prop-2-enoate

C26H22O6 — CID 58471716

IUPACprop-2-enoyloxymethyl (E)-3-[4-[[4-(4-oxohex-5-en-1-ynyl)phenyl]methoxy]phenyl]prop-2-enoate
SMILESC=CC(=O)CC#Cc1ccc(COc2ccc(/C=C/C(=O)OCOC(=O)C=C)cc2)cc1
InChIInChI=1S/C26H22O6/c1-3-23(27)7-5-6-20-8-10-22(11-9-20)18-30-24-15-12-21(13-16-24)14-17-26(29)32-19-31-25(28)4-2/h3-4,8-17H,1-2,7,18-19H2/b17-14+
InChIKeyKBFLNZDNWALMRP-SAPNQHFASA-N
MW430.46 g/mol
LogP4.01
Rot. Bonds10

About prop-2-enoyloxymethyl (E)-3-[4-[[4-(4-oxohex-5-en-1-ynyl)phenyl]methoxy]phenyl]prop-2-enoate

prop-2-enoyloxymethyl (E)-3-[4-[[4-(4-oxohex-5-en-1-ynyl)phenyl]methoxy]phenyl]prop-2-enoate (PubChem CID 58471716) has the molecular formula C26H22O6 and a molecular weight of 430.46 g/mol. Its IUPAC name is prop-2-enoyloxymethyl (E)-3-[4-[[4-(4-oxohex-5-en-1-ynyl)phenyl]methoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameprop-2-enoyloxymethyl (E)-3-[4-[[4-(4-oxohex-5-en-1-ynyl)phenyl]methoxy]phenyl]prop-2-enoate
PubChem CID58471716
Molecular FormulaC26H22O6
Molecular Weight430.46 g/mol
Exact Mass430.14
IUPAC Nameprop-2-enoyloxymethyl (E)-3-[4-[[4-(4-oxohex-5-en-1-ynyl)phenyl]methoxy]phenyl]prop-2-enoate
SMILESC=CC(=O)CC#Cc1ccc(COc2ccc(/C=C/C(=O)OCOC(=O)C=C)cc2)cc1
InChIInChI=1S/C26H22O6/c1-3-23(27)7-5-6-20-8-10-22(11-9-20)18-30-24-15-12-21(13-16-24)14-17-26(29)32-19-31-25(28)4-2/h3-4,8-17H,1-2,7,18-19H2/b17-14+
InChIKeyKBFLNZDNWALMRP-SAPNQHFASA-N
XLogP4.01
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[2-fluoro-4-[(E)-3-oxo-3-(prop-2-enoyloxymethoxy)prop-1-enyl]phenyl] 4-(4-oxohex-5-en-1-ynyl)benzoate
CID 58471607
[6-[4-(5-methyl-4-oxohex-5-en-1-ynyl)phenyl]naphthalen-2-yl]oxymethyl 2-methylprop-2-enoate;[4-[4-(5-methyl-4-oxohex-5-en-1-ynyl)phenyl]phenyl]methoxymethyl 2-methylprop-2-enoate;[(E)-3-[4-[4-(5-methyl-4-oxohex-5-en-1-ynyl)phenyl]phenyl]prop-2-enoyl]oxymethyl 2-methylprop-2-enoate;2-methylprop-2-enoyloxymethyl 4-[4-(5-methyl-4-oxohex-5-en-1-ynyl)phenyl]benzoate;[6-[4-(4-oxohex-5-en-1-ynyl)phenyl]naphthalen-2-yl]oxymethyl prop-2-enoate;prop-2-enoyloxymethyl 4-[4-(4-oxohex-5-en-1-ynyl)phenyl]benzoate;prop-2-enoyloxymethyl (E)-3-[4-[4-(4-oxohex-5-en-1-ynyl)phenyl]phenyl]prop-2-enoate
CID 161400557
3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid;propyl prop-2-enoate
CID 157202203
[4-[2-(4-cyanophenyl)ethenyl]phenoxy]methyl prop-2-enoate
CID 59273690
prop-2-ynyl (E)-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoate
CID 91684590
[4-[[4-(prop-2-enoyloxymethoxy)phenyl]methoxy]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 134310380
(4-phenylphenyl)methyl (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 7486348
3-(4-phenylmethoxyphenyl)prop-2-enoyl 3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 139936599
6-prop-2-enoyloxyhexyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 134454514
[4-[3-(2-methylprop-2-enoyloxymethoxy)-3-oxopropyl]phenyl] 4-(4-oxohex-5-en-1-ynyl)benzoate
CID 58471622
(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoic acid
CID 11208514
[4-[4-(prop-2-enoyloxymethoxy)phenyl]phenyl] 4-[2-fluoro-4-(4-oxohex-5-en-1-ynyl)phenyl]benzoate
CID 58471662

Frequently Asked Questions

What is the IUPAC name of prop-2-enoyloxymethyl (E)-3-[4-[[4-(4-oxohex-5-en-1-ynyl)phenyl]methoxy]phenyl]prop-2-enoate?
The IUPAC name of prop-2-enoyloxymethyl (E)-3-[4-[[4-(4-oxohex-5-en-1-ynyl)phenyl]methoxy]phenyl]prop-2-enoate (CID 58471716) is prop-2-enoyloxymethyl (E)-3-[4-[[4-(4-oxohex-5-en-1-ynyl)phenyl]methoxy]phenyl]prop-2-enoate.
What is the SMILES notation for prop-2-enoyloxymethyl (E)-3-[4-[[4-(4-oxohex-5-en-1-ynyl)phenyl]methoxy]phenyl]prop-2-enoate?
The canonical SMILES for prop-2-enoyloxymethyl (E)-3-[4-[[4-(4-oxohex-5-en-1-ynyl)phenyl]methoxy]phenyl]prop-2-enoate is C=CC(=O)CC#Cc1ccc(COc2ccc(/C=C/C(=O)OCOC(=O)C=C)cc2)cc1.
What is the InChIKey of prop-2-enoyloxymethyl (E)-3-[4-[[4-(4-oxohex-5-en-1-ynyl)phenyl]methoxy]phenyl]prop-2-enoate?
The InChIKey is KBFLNZDNWALMRP-SAPNQHFASA-N. The full InChI is InChI=1S/C26H22O6/c1-3-23(27)7-5-6-20-8-10-22(11-9-20)18-30-24-15-12-21(13-16-24)14-17-26(29)32-19-31-25(28)4-2/h3-4,8-17H,1-2,7,18-19H2/b17-14+.
What are the key properties of prop-2-enoyloxymethyl (E)-3-[4-[[4-(4-oxohex-5-en-1-ynyl)phenyl]methoxy]phenyl]prop-2-enoate?
prop-2-enoyloxymethyl (E)-3-[4-[[4-(4-oxohex-5-en-1-ynyl)phenyl]methoxy]phenyl]prop-2-enoate has a molecular weight of 430.46 g/mol, XLogP of 4.01, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enoyloxymethyl (E)-3-[4-[[4-(4-oxohex-5-en-1-ynyl)phenyl]methoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 58471716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).