[(3E,5E)-3,5-bis[(4-methoxyphenyl)methylidene]-4-oxocyclohexyl] acetate

C24H24O5 — CID 11101254

IUPAC[(3E,5E)-3,5-bis[(4-methoxyphenyl)methylidene]-4-oxocyclohexyl] acetate
SMILESCOc1ccc(/C=C2\CC(OC(C)=O)C/C(=C\c3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C24H24O5/c1-16(25)29-23-14-19(12-17-4-8-21(27-2)9-5-17)24(26)20(15-23)13-18-6-10-22(28-3)11-7-18/h4-13,23H,14-15H2,1-3H3/b19-12+,20-13+
InChIKeyAKGYIEGKWFKVSZ-KVOOEGMKSA-N
MW392.45 g/mol
LogP4.47
Rot. Bonds5

About [(3E,5E)-3,5-bis[(4-methoxyphenyl)methylidene]-4-oxocyclohexyl] acetate

[(3E,5E)-3,5-bis[(4-methoxyphenyl)methylidene]-4-oxocyclohexyl] acetate (PubChem CID 11101254) has the molecular formula C24H24O5 and a molecular weight of 392.45 g/mol. Its IUPAC name is [(3E,5E)-3,5-bis[(4-methoxyphenyl)methylidene]-4-oxocyclohexyl] acetate.

Molecular Properties

Compound Name[(3E,5E)-3,5-bis[(4-methoxyphenyl)methylidene]-4-oxocyclohexyl] acetate
PubChem CID11101254
Molecular FormulaC24H24O5
Molecular Weight392.45 g/mol
Exact Mass392.16
IUPAC Name[(3E,5E)-3,5-bis[(4-methoxyphenyl)methylidene]-4-oxocyclohexyl] acetate
SMILESCOc1ccc(/C=C2\CC(OC(C)=O)C/C(=C\c3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C24H24O5/c1-16(25)29-23-14-19(12-17-4-8-21(27-2)9-5-17)24(26)20(15-23)13-18-6-10-22(28-3)11-7-18/h4-13,23H,14-15H2,1-3H3/b19-12+,20-13+
InChIKeyAKGYIEGKWFKVSZ-KVOOEGMKSA-N
XLogP4.47
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(2E,6E)-2,6-bis[(4-methoxyphenyl)methylidene]-4-(morpholine-4-carbonyl)cyclohexan-1-one
CID 134140599
1-ethyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one;hydrochloride
CID 73243048
(3E)-1-ethyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-1-ium-4-one
CID 6993742
(2E,6E)-2,6-bis[(4-ethoxyphenyl)methylidene]-4-methylcyclohexan-1-one
CID 7064602
ethyl 2-[(3E,5E)-3,5-bis[(4-methoxyphenyl)methylidene]-4-oxocyclohexylidene]acetate
CID 10873464
2-[(4-methoxyphenyl)methylidene]-5-methylidenecyclopentan-1-one
CID 67064867
(3E)-6-methoxy-3-[(4-methoxyphenyl)methylidene]chromen-4-one
CID 6449188
methyl 4-[(E)-[(3E)-3-[(4-methoxycarbonylphenyl)methylidene]-5-methyl-2-oxocyclohexylidene]methyl]benzoate
CID 2444541
(3E,5E)-1-[3-(dimethylamino)propanoyl]-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one
CID 139378323
(3Z,5Z)-1-benzyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one
CID 6966481
(2E,6Z)-2-[(4-methoxyphenyl)methylidene]-6-[(4-phenylphenyl)methylidene]cyclohexan-1-one
CID 2313566
2-[bis(methylsulfanyl)methylidene]-5-[(4-methoxyphenyl)methylidene]cyclopentan-1-one
CID 3338854

Frequently Asked Questions

What is the IUPAC name of [(3E,5E)-3,5-bis[(4-methoxyphenyl)methylidene]-4-oxocyclohexyl] acetate?
The IUPAC name of [(3E,5E)-3,5-bis[(4-methoxyphenyl)methylidene]-4-oxocyclohexyl] acetate (CID 11101254) is [(3E,5E)-3,5-bis[(4-methoxyphenyl)methylidene]-4-oxocyclohexyl] acetate.
What is the SMILES notation for [(3E,5E)-3,5-bis[(4-methoxyphenyl)methylidene]-4-oxocyclohexyl] acetate?
The canonical SMILES for [(3E,5E)-3,5-bis[(4-methoxyphenyl)methylidene]-4-oxocyclohexyl] acetate is COc1ccc(/C=C2\CC(OC(C)=O)C/C(=C\c3ccc(OC)cc3)C2=O)cc1.
What is the InChIKey of [(3E,5E)-3,5-bis[(4-methoxyphenyl)methylidene]-4-oxocyclohexyl] acetate?
The InChIKey is AKGYIEGKWFKVSZ-KVOOEGMKSA-N. The full InChI is InChI=1S/C24H24O5/c1-16(25)29-23-14-19(12-17-4-8-21(27-2)9-5-17)24(26)20(15-23)13-18-6-10-22(28-3)11-7-18/h4-13,23H,14-15H2,1-3H3/b19-12+,20-13+.
What are the key properties of [(3E,5E)-3,5-bis[(4-methoxyphenyl)methylidene]-4-oxocyclohexyl] acetate?
[(3E,5E)-3,5-bis[(4-methoxyphenyl)methylidene]-4-oxocyclohexyl] acetate has a molecular weight of 392.45 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,5E)-3,5-bis[(4-methoxyphenyl)methylidene]-4-oxocyclohexyl] acetate is sourced from PubChem (CID 11101254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).