(3E,5E)-3,5-bis[(4-hydroxy-3-prop-2-enylphenyl)methylidene]oxan-4-one

C25H24O4 — CID 134157051

IUPAC(3E,5E)-3,5-bis[(4-hydroxy-3-prop-2-enylphenyl)methylidene]oxan-4-one
SMILESC=CCc1cc(/C=C2\COC/C(=C\c3ccc(O)c(CC=C)c3)C2=O)ccc1O
InChIInChI=1S/C25H24O4/c1-3-5-19-11-17(7-9-23(19)26)13-21-15-29-16-22(25(21)28)14-18-8-10-24(27)20(12-18)6-4-2/h3-4,7-14,26-27H,1-2,5-6,15-16H2/b21-13+,22-14+
InChIKeyCVDYDEKIPQVASW-JFMUQQRKSA-N
MW388.46 g/mol
LogP4.62
Rot. Bonds6

About (3E,5E)-3,5-bis[(4-hydroxy-3-prop-2-enylphenyl)methylidene]oxan-4-one

(3E,5E)-3,5-bis[(4-hydroxy-3-prop-2-enylphenyl)methylidene]oxan-4-one (PubChem CID 134157051) has the molecular formula C25H24O4 and a molecular weight of 388.46 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[(4-hydroxy-3-prop-2-enylphenyl)methylidene]oxan-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[(4-hydroxy-3-prop-2-enylphenyl)methylidene]oxan-4-one
PubChem CID134157051
Molecular FormulaC25H24O4
Molecular Weight388.46 g/mol
Exact Mass388.17
IUPAC Name(3E,5E)-3,5-bis[(4-hydroxy-3-prop-2-enylphenyl)methylidene]oxan-4-one
SMILESC=CCc1cc(/C=C2\COC/C(=C\c3ccc(O)c(CC=C)c3)C2=O)ccc1O
InChIInChI=1S/C25H24O4/c1-3-5-19-11-17(7-9-23(19)26)13-21-15-29-16-22(25(21)28)14-18-8-10-24(27)20(12-18)6-4-2/h3-4,7-14,26-27H,1-2,5-6,15-16H2/b21-13+,22-14+
InChIKeyCVDYDEKIPQVASW-JFMUQQRKSA-N
XLogP4.62
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Aurin
CID 5100
(E)-4-Hydroxyphenethyl 3-(4'-Hydroxyphenyl)Acrylate
CID 16119626
2-Propenoic acid, 3-(4-hydroxyphenyl)-, 2-phenylethyl ester, (2E)-
CID 14389411
Gastrol
CID 636636
Plicatin B
CID 6438704
4-((4-Hydroxy-3-methylphenyl)(4-hydroxyphenyl)methylene)cyclohexa-2,5-dien-1-one
CID 120307
1,4-Bis(2-hydroxy-5-methylphenyl)butane-1,4-dione
CID 4139276
3,5-Bis((3,4-dihydroxyphenyl)methylene)oxan-4-one
CID 6474889
3-phenylpropyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 57328733
(E,5S)-1,7-bis(4-hydroxyphenyl)-5-methoxyhept-1-en-3-one
CID 11723901
Magnaledehyde B
CID 5319187
4'-Methoxymagndialdehyde
CID 23634517

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,5-bis[(4-hydroxy-3-prop-2-enylphenyl)methylidene]oxan-4-one?
The IUPAC name of (3E,5E)-3,5-bis[(4-hydroxy-3-prop-2-enylphenyl)methylidene]oxan-4-one (CID 134157051) is (3E,5E)-3,5-bis[(4-hydroxy-3-prop-2-enylphenyl)methylidene]oxan-4-one.
What is the SMILES notation for (3E,5E)-3,5-bis[(4-hydroxy-3-prop-2-enylphenyl)methylidene]oxan-4-one?
The canonical SMILES for (3E,5E)-3,5-bis[(4-hydroxy-3-prop-2-enylphenyl)methylidene]oxan-4-one is C=CCc1cc(/C=C2\COC/C(=C\c3ccc(O)c(CC=C)c3)C2=O)ccc1O.
What is the InChIKey of (3E,5E)-3,5-bis[(4-hydroxy-3-prop-2-enylphenyl)methylidene]oxan-4-one?
The InChIKey is CVDYDEKIPQVASW-JFMUQQRKSA-N. The full InChI is InChI=1S/C25H24O4/c1-3-5-19-11-17(7-9-23(19)26)13-21-15-29-16-22(25(21)28)14-18-8-10-24(27)20(12-18)6-4-2/h3-4,7-14,26-27H,1-2,5-6,15-16H2/b21-13+,22-14+.
What are the key properties of (3E,5E)-3,5-bis[(4-hydroxy-3-prop-2-enylphenyl)methylidene]oxan-4-one?
(3E,5E)-3,5-bis[(4-hydroxy-3-prop-2-enylphenyl)methylidene]oxan-4-one has a molecular weight of 388.46 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,5-bis[(4-hydroxy-3-prop-2-enylphenyl)methylidene]oxan-4-one is sourced from PubChem (CID 134157051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).