[4-[2-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]ethynyl]phenyl]methoxymethyl 2-methylprop-2-enoate

C25H24O5 — CID 58471671

IUPAC[4-[2-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]ethynyl]phenyl]methoxymethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)COc1ccc(C#Cc2ccc(COCOC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C25H24O5/c1-18(2)24(26)16-29-23-13-11-21(12-14-23)6-5-20-7-9-22(10-8-20)15-28-17-30-25(27)19(3)4/h7-14H,1,3,15-17H2,2,4H3
InChIKeyCNCWYHYIIWMLOJ-UHFFFAOYSA-N
MW404.46 g/mol
LogP4.20
Rot. Bonds9

About [4-[2-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]ethynyl]phenyl]methoxymethyl 2-methylprop-2-enoate

[4-[2-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]ethynyl]phenyl]methoxymethyl 2-methylprop-2-enoate (PubChem CID 58471671) has the molecular formula C25H24O5 and a molecular weight of 404.46 g/mol. Its IUPAC name is [4-[2-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]ethynyl]phenyl]methoxymethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[2-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]ethynyl]phenyl]methoxymethyl 2-methylprop-2-enoate
PubChem CID58471671
Molecular FormulaC25H24O5
Molecular Weight404.46 g/mol
Exact Mass404.16
IUPAC Name[4-[2-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]ethynyl]phenyl]methoxymethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)COc1ccc(C#Cc2ccc(COCOC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C25H24O5/c1-18(2)24(26)16-29-23-13-11-21(12-14-23)6-5-20-7-9-22(10-8-20)15-28-17-30-25(27)19(3)4/h7-14H,1,3,15-17H2,2,4H3
InChIKeyCNCWYHYIIWMLOJ-UHFFFAOYSA-N
XLogP4.20
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]ethyl 4-(2-methylprop-2-enoyloxymethoxy)benzoate
CID 58370779
4-[4-[2-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]ethynyl]phenoxy]butyl 2-methylprop-2-enoate
CID 58987347
[4-(2-methylprop-2-enoyloxymethoxy)phenyl] 4-(2-methylprop-2-enoyloxymethyl)benzoate
CID 22976565
[6-[4-(5-methyl-4-oxohex-5-en-1-ynyl)phenyl]naphthalen-2-yl]oxymethyl 2-methylprop-2-enoate
CID 58471620
[4-[4-[3-(2-methylprop-2-enoyloxy)-4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]phenyl]phenyl]phenyl]methyl 2-methylprop-2-enoate
CID 118605709
[4-(2-butoxyethoxy)phenyl]methyl 2-methylprop-2-enoate
CID 70189318
[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
[(E)-2-[6-(3-methyl-2-oxobut-3-enoxy)naphthalen-2-yl]ethenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate
CID 89210884
[4-[2-[2,6-dimethyl-3,5-di(prop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethynyl]phenoxy]methyl 2-methylprop-2-enoate
CID 118605445
[4-[[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]phenyl] 2-methylprop-2-enoate
CID 155241279
[4-[3-[4-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]phenyl]propanoyloxy]phenoxy]methyl 2-methylprop-2-enoate;[4-[3-[4-[4-(3-methyl-2-oxobut-3-enyl)phenyl]phenyl]propanoyloxy]phenyl]methyl 2-methylprop-2-enoate;[4-[3-[4-[4-(2-oxobut-3-enoxy)phenyl]phenyl]propanoyloxy]phenyl]methyl 2-methylprop-2-enoate;[4-(prop-2-enoyloxymethoxy)phenyl] 3-[4-[4-(2-oxobut-3-enoxy)phenyl]phenyl]propanoate;[4-(prop-2-enoyloxymethyl)phenyl] 3-[4-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]phenyl]propanoate;[4-(prop-2-enoyloxymethyl)phenyl] 3-[4-[4-(3-methyl-2-oxobut-3-enyl)phenyl]phenyl]propanoate;[4-(prop-2-enoyloxymethyl)phenyl] 3-[4-[4-(2-oxobut-3-enyl)phenyl]phenyl]propanoate
CID 162010272
[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]sulfonylphenyl]methyl 2-methylprop-2-enoate
CID 156621377

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]ethynyl]phenyl]methoxymethyl 2-methylprop-2-enoate?
The IUPAC name of [4-[2-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]ethynyl]phenyl]methoxymethyl 2-methylprop-2-enoate (CID 58471671) is [4-[2-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]ethynyl]phenyl]methoxymethyl 2-methylprop-2-enoate.
What is the SMILES notation for [4-[2-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]ethynyl]phenyl]methoxymethyl 2-methylprop-2-enoate?
The canonical SMILES for [4-[2-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]ethynyl]phenyl]methoxymethyl 2-methylprop-2-enoate is C=C(C)C(=O)COc1ccc(C#Cc2ccc(COCOC(=O)C(=C)C)cc2)cc1.
What is the InChIKey of [4-[2-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]ethynyl]phenyl]methoxymethyl 2-methylprop-2-enoate?
The InChIKey is CNCWYHYIIWMLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O5/c1-18(2)24(26)16-29-23-13-11-21(12-14-23)6-5-20-7-9-22(10-8-20)15-28-17-30-25(27)19(3)4/h7-14H,1,3,15-17H2,2,4H3.
What are the key properties of [4-[2-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]ethynyl]phenyl]methoxymethyl 2-methylprop-2-enoate?
[4-[2-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]ethynyl]phenyl]methoxymethyl 2-methylprop-2-enoate has a molecular weight of 404.46 g/mol, XLogP of 4.20, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]ethynyl]phenyl]methoxymethyl 2-methylprop-2-enoate is sourced from PubChem (CID 58471671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).