(3E,5E)-3,5-bis[(2-methoxyphenyl)methylidene]oxan-4-one

C21H20O4 — CID 121461091

IUPAC(3E,5E)-3,5-bis[(2-methoxyphenyl)methylidene]oxan-4-one
SMILESCOc1ccccc1/C=C1\COC/C(=C\c2ccccc2OC)C1=O
InChIInChI=1S/C21H20O4/c1-23-19-9-5-3-7-15(19)11-17-13-25-14-18(21(17)22)12-16-8-4-6-10-20(16)24-2/h3-12H,13-14H2,1-2H3/b17-11+,18-12+
InChIKeyQFCCHPDYYZFJAZ-JYFOCSDGSA-N
MW336.39 g/mol
LogP3.77
Rot. Bonds4

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

(3E,5E)-3,5-bis[(2-methoxyphenyl)methylidene]oxan-4-one (PubChem CID 121461091) has the molecular formula C21H20O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[(2-methoxyphenyl)methylidene]oxan-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[(2-methoxyphenyl)methylidene]oxan-4-one
PubChem CID121461091
Molecular FormulaC21H20O4
Molecular Weight336.39 g/mol
Exact Mass336.14
IUPAC Name(3E,5E)-3,5-bis[(2-methoxyphenyl)methylidene]oxan-4-one
SMILESCOc1ccccc1/C=C1\COC/C(=C\c2ccccc2OC)C1=O
InChIInChI=1S/C21H20O4/c1-23-19-9-5-3-7-15(19)11-17-13-25-14-18(21(17)22)12-16-8-4-6-10-20(16)24-2/h3-12H,13-14H2,1-2H3/b17-11+,18-12+
InChIKeyQFCCHPDYYZFJAZ-JYFOCSDGSA-N
XLogP3.77
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

O-Methoxycinnamaldehyde, (E)-
CID 641298
2-Propenal, 3-(2-methoxyphenyl)-
CID 15173
O-Methoxycinnamaldehyde, (Z)-
CID 25021887
(3E)-2,3-Dihydro-3-(phenylmethylene)-4H-1-benzopyran-4-one
CID 6364799
2H-1-Benzopyran-3-carboxylic acid, 2-oxo-, phenyl ester
CID 40956
Methyl 2-oxo-2H-1-benzopyran-3-carboxylate
CID 30553
(3E)-2,3-Dihydro-3-((4-methoxyphenyl)methylene)-4H-1-benzopyran-4-one
CID 2313594
(1E,4E)-1,5-Bis(2-methoxyphenyl)penta-1,4-dien-3-one
CID 830608
4H-Pyran-4-one, 2,6-bis(p-methoxyphenyl)-
CID 255512
1-Methoxy-2-[(E)-2-(2-methoxyphenyl)ethenyl]benzene
CID 708236
Bis(4-methoxybenzylidene)acetone
CID 715840
2,6-Bis(4-methoxybenzylidene)cyclohexanone
CID 1550699

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,5-bis[(2-methoxyphenyl)methylidene]oxan-4-one?
The IUPAC name of (3E,5E)-3,5-bis[(2-methoxyphenyl)methylidene]oxan-4-one (CID 121461091) is (3E,5E)-3,5-bis[(2-methoxyphenyl)methylidene]oxan-4-one.
What is the SMILES notation for (3E,5E)-3,5-bis[(2-methoxyphenyl)methylidene]oxan-4-one?
The canonical SMILES for (3E,5E)-3,5-bis[(2-methoxyphenyl)methylidene]oxan-4-one is COc1ccccc1/C=C1\COC/C(=C\c2ccccc2OC)C1=O.
What is the InChIKey of (3E,5E)-3,5-bis[(2-methoxyphenyl)methylidene]oxan-4-one?
The InChIKey is QFCCHPDYYZFJAZ-JYFOCSDGSA-N. The full InChI is InChI=1S/C21H20O4/c1-23-19-9-5-3-7-15(19)11-17-13-25-14-18(21(17)22)12-16-8-4-6-10-20(16)24-2/h3-12H,13-14H2,1-2H3/b17-11+,18-12+.
What are the key properties of (3E,5E)-3,5-bis[(2-methoxyphenyl)methylidene]oxan-4-one?
(3E,5E)-3,5-bis[(2-methoxyphenyl)methylidene]oxan-4-one has a molecular weight of 336.39 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,5-bis[(2-methoxyphenyl)methylidene]oxan-4-one is sourced from PubChem (CID 121461091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).