ethyl 2-[(3E,5E)-3,5-bis[(4-methoxyphenyl)methylidene]-4-oxocyclohexylidene]acetate

C26H26O5 — CID 10873464

IUPACethyl 2-[(3E,5E)-3,5-bis[(4-methoxyphenyl)methylidene]-4-oxocyclohexylidene]acetate
SMILESCCOC(=O)C=C1C/C(=C\c2ccc(OC)cc2)C(=O)/C(=C/c2ccc(OC)cc2)C1
InChIInChI=1S/C26H26O5/c1-4-31-25(27)17-20-15-21(13-18-5-9-23(29-2)10-6-18)26(28)22(16-20)14-19-7-11-24(30-3)12-8-19/h5-14,17H,4,15-16H2,1-3H3/b21-13+,22-14+
InChIKeyMWKWKBQNKVLMDM-JFMUQQRKSA-N
MW418.49 g/mol
LogP5.02
Rot. Bonds6

About ethyl 2-[(3E,5E)-3,5-bis[(4-methoxyphenyl)methylidene]-4-oxocyclohexylidene]acetate

ethyl 2-[(3E,5E)-3,5-bis[(4-methoxyphenyl)methylidene]-4-oxocyclohexylidene]acetate (PubChem CID 10873464) has the molecular formula C26H26O5 and a molecular weight of 418.49 g/mol. Its IUPAC name is ethyl 2-[(3E,5E)-3,5-bis[(4-methoxyphenyl)methylidene]-4-oxocyclohexylidene]acetate.

Molecular Properties

Compound Nameethyl 2-[(3E,5E)-3,5-bis[(4-methoxyphenyl)methylidene]-4-oxocyclohexylidene]acetate
PubChem CID10873464
Molecular FormulaC26H26O5
Molecular Weight418.49 g/mol
Exact Mass418.18
IUPAC Nameethyl 2-[(3E,5E)-3,5-bis[(4-methoxyphenyl)methylidene]-4-oxocyclohexylidene]acetate
SMILESCCOC(=O)C=C1C/C(=C\c2ccc(OC)cc2)C(=O)/C(=C/c2ccc(OC)cc2)C1
InChIInChI=1S/C26H26O5/c1-4-31-25(27)17-20-15-21(13-18-5-9-23(29-2)10-6-18)26(28)22(16-20)14-19-7-11-24(30-3)12-8-19/h5-14,17H,4,15-16H2,1-3H3/b21-13+,22-14+
InChIKeyMWKWKBQNKVLMDM-JFMUQQRKSA-N
XLogP5.02
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.49
LogP ≤ 55.02
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

ethyl 2-[(3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-4-oxocyclohexylidene]acetate
CID 11004453
ethyl (2E)-2-[(2E)-2-[(4-methoxyphenyl)methylidene]cyclopentylidene]acetate
CID 10802142
(3E)-1-ethyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-1-ium-4-one
CID 6993742
1-ethyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one;hydrochloride
CID 73243048
ethyl 2-[1-[(4-methoxyphenyl)methyl]piperidin-4-ylidene]acetate
CID 151101433
ethyl 2-(7-methoxy-1H-isochromen-4-ylidene)acetate
CID 57084885
(3E,5E)-1-[3-(dimethylamino)propanoyl]-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one
CID 139378323
[(3E,5E)-3,5-bis[(4-methoxyphenyl)methylidene]-4-oxocyclohexyl] acetate
CID 11101254
3-[(4Z)-4-[(4-methoxyphenyl)methylidene]-2,3-dioxopyrrolidin-1-yl]propanoic acid
CID 92525093
ethyl 2-[3-(4-methoxyphenyl)cyclopent-2-en-1-ylidene]acetate
CID 73188801
ethyl (2Z)-2-[3,5-bis(4-methoxyphenyl)cyclohepta-2,4-dien-1-ylidene]acetate
CID 177408696
ethyl (2E)-2-[2-(4-methoxyphenyl)cyclohexylidene]acetate
CID 66651995

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3E,5E)-3,5-bis[(4-methoxyphenyl)methylidene]-4-oxocyclohexylidene]acetate?
The IUPAC name of ethyl 2-[(3E,5E)-3,5-bis[(4-methoxyphenyl)methylidene]-4-oxocyclohexylidene]acetate (CID 10873464) is ethyl 2-[(3E,5E)-3,5-bis[(4-methoxyphenyl)methylidene]-4-oxocyclohexylidene]acetate.
What is the SMILES notation for ethyl 2-[(3E,5E)-3,5-bis[(4-methoxyphenyl)methylidene]-4-oxocyclohexylidene]acetate?
The canonical SMILES for ethyl 2-[(3E,5E)-3,5-bis[(4-methoxyphenyl)methylidene]-4-oxocyclohexylidene]acetate is CCOC(=O)C=C1C/C(=C\c2ccc(OC)cc2)C(=O)/C(=C/c2ccc(OC)cc2)C1.
What is the InChIKey of ethyl 2-[(3E,5E)-3,5-bis[(4-methoxyphenyl)methylidene]-4-oxocyclohexylidene]acetate?
The InChIKey is MWKWKBQNKVLMDM-JFMUQQRKSA-N. The full InChI is InChI=1S/C26H26O5/c1-4-31-25(27)17-20-15-21(13-18-5-9-23(29-2)10-6-18)26(28)22(16-20)14-19-7-11-24(30-3)12-8-19/h5-14,17H,4,15-16H2,1-3H3/b21-13+,22-14+.
What are the key properties of ethyl 2-[(3E,5E)-3,5-bis[(4-methoxyphenyl)methylidene]-4-oxocyclohexylidene]acetate?
ethyl 2-[(3E,5E)-3,5-bis[(4-methoxyphenyl)methylidene]-4-oxocyclohexylidene]acetate has a molecular weight of 418.49 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3E,5E)-3,5-bis[(4-methoxyphenyl)methylidene]-4-oxocyclohexylidene]acetate is sourced from PubChem (CID 10873464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).