1,5-bis[4-(2-ethenoxyethoxy)phenyl]penta-1,4-dien-3-one

C25H26O5 — CID 54454949

IUPAC1,5-bis[4-(2-ethenoxyethoxy)phenyl]penta-1,4-dien-3-one
SMILESC=COCCOc1ccc(C=CC(=O)C=Cc2ccc(OCCOC=C)cc2)cc1
InChIInChI=1S/C25H26O5/c1-3-27-17-19-29-24-13-7-21(8-14-24)5-11-23(26)12-6-22-9-15-25(16-10-22)30-20-18-28-4-2/h3-16H,1-2,17-20H2
InChIKeyWXNYRNCJJHUAGZ-UHFFFAOYSA-N
MW406.48 g/mol
LogP5.06
Rot. Bonds14

About 1,5-bis[4-(2-ethenoxyethoxy)phenyl]penta-1,4-dien-3-one

1,5-bis[4-(2-ethenoxyethoxy)phenyl]penta-1,4-dien-3-one (PubChem CID 54454949) has the molecular formula C25H26O5 and a molecular weight of 406.48 g/mol. Its IUPAC name is 1,5-bis[4-(2-ethenoxyethoxy)phenyl]penta-1,4-dien-3-one.

Molecular Properties

Compound Name1,5-bis[4-(2-ethenoxyethoxy)phenyl]penta-1,4-dien-3-one
PubChem CID54454949
Molecular FormulaC25H26O5
Molecular Weight406.48 g/mol
Exact Mass406.18
IUPAC Name1,5-bis[4-(2-ethenoxyethoxy)phenyl]penta-1,4-dien-3-one
SMILESC=COCCOc1ccc(C=CC(=O)C=Cc2ccc(OCCOC=C)cc2)cc1
InChIInChI=1S/C25H26O5/c1-3-27-17-19-29-24-13-7-21(8-14-24)5-11-23(26)12-6-22-9-15-25(16-10-22)30-20-18-28-4-2/h3-16H,1-2,17-20H2
InChIKeyWXNYRNCJJHUAGZ-UHFFFAOYSA-N
XLogP5.06
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.48
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-(2-ethenoxyethoxy)phenyl]prop-2-en-1-ol
CID 123795084
4-(2-ethenoxyethoxy)benzoic acid
CID 15390034
(E)-3-[4-[2-[4-[(E)-3-chloro-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoyl chloride
CID 102169357
sodium 4-(2-ethenoxyethoxy)benzoate
CID 66850784
(E)-3-[4-[2-(4-ethenylphenoxy)ethoxy]phenyl]-1-phenylprop-2-en-1-one
CID 22026760
1-(2-ethenoxyethoxy)-4-methylbenzene
CID 21338012
phenyl (E)-3-[4-(2-phenoxyethoxy)phenyl]prop-2-enoate
CID 89388699
(1E,4E)-1,5-bis(4-phenylmethoxyphenyl)penta-1,4-dien-3-one
CID 6475153
(E)-3-[4-[2-(4-ethenylphenoxy)ethoxy]phenyl]-1-(4-fluorophenyl)prop-2-en-1-one
CID 22026719
magnesium;4-(2-ethenoxyethoxy)benzenesulfonic acid;hydride
CID 173129302
2-ethenoxyethyl 3-phenylprop-2-enoate
CID 54391512
(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoic acid
CID 11208514

Frequently Asked Questions

What is the IUPAC name of 1,5-bis[4-(2-ethenoxyethoxy)phenyl]penta-1,4-dien-3-one?
The IUPAC name of 1,5-bis[4-(2-ethenoxyethoxy)phenyl]penta-1,4-dien-3-one (CID 54454949) is 1,5-bis[4-(2-ethenoxyethoxy)phenyl]penta-1,4-dien-3-one.
What is the SMILES notation for 1,5-bis[4-(2-ethenoxyethoxy)phenyl]penta-1,4-dien-3-one?
The canonical SMILES for 1,5-bis[4-(2-ethenoxyethoxy)phenyl]penta-1,4-dien-3-one is C=COCCOc1ccc(C=CC(=O)C=Cc2ccc(OCCOC=C)cc2)cc1.
What is the InChIKey of 1,5-bis[4-(2-ethenoxyethoxy)phenyl]penta-1,4-dien-3-one?
The InChIKey is WXNYRNCJJHUAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O5/c1-3-27-17-19-29-24-13-7-21(8-14-24)5-11-23(26)12-6-22-9-15-25(16-10-22)30-20-18-28-4-2/h3-16H,1-2,17-20H2.
What are the key properties of 1,5-bis[4-(2-ethenoxyethoxy)phenyl]penta-1,4-dien-3-one?
1,5-bis[4-(2-ethenoxyethoxy)phenyl]penta-1,4-dien-3-one has a molecular weight of 406.48 g/mol, XLogP of 5.06, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis[4-(2-ethenoxyethoxy)phenyl]penta-1,4-dien-3-one is sourced from PubChem (CID 54454949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).