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

C24H20Cl2O3 — CID 11004453

IUPACethyl 2-[(3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-4-oxocyclohexylidene]acetate
SMILESCCOC(=O)C=C1C/C(=C\c2ccc(Cl)cc2)C(=O)/C(=C/c2ccc(Cl)cc2)C1
InChIInChI=1S/C24H20Cl2O3/c1-2-29-23(27)15-18-13-19(11-16-3-7-21(25)8-4-16)24(28)20(14-18)12-17-5-9-22(26)10-6-17/h3-12,15H,2,13-14H2,1H3/b19-11+,20-12+
InChIKeyVCSFVVGYXNEQAL-AYKLPDECSA-N
MW427.33 g/mol
LogP6.31
Rot. Bonds4

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

ethyl 2-[(3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-4-oxocyclohexylidene]acetate (PubChem CID 11004453) has the molecular formula C24H20Cl2O3 and a molecular weight of 427.33 g/mol. Its IUPAC name is ethyl 2-[(3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-4-oxocyclohexylidene]acetate.

Molecular Properties

Compound Nameethyl 2-[(3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-4-oxocyclohexylidene]acetate
PubChem CID11004453
Molecular FormulaC24H20Cl2O3
Molecular Weight427.33 g/mol
Exact Mass426.08
IUPAC Nameethyl 2-[(3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-4-oxocyclohexylidene]acetate
SMILESCCOC(=O)C=C1C/C(=C\c2ccc(Cl)cc2)C(=O)/C(=C/c2ccc(Cl)cc2)C1
InChIInChI=1S/C24H20Cl2O3/c1-2-29-23(27)15-18-13-19(11-16-3-7-21(25)8-4-16)24(28)20(14-18)12-17-5-9-22(26)10-6-17/h3-12,15H,2,13-14H2,1H3/b19-11+,20-12+
InChIKeyVCSFVVGYXNEQAL-AYKLPDECSA-N
XLogP6.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.33
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methoxyphenyl)methylidene]-4-oxocyclohexylidene]acetate
CID 10873464
ethyl (2E)-2-[(2E)-2-[(4-methoxyphenyl)methylidene]cyclopentylidene]acetate
CID 10802142
(2E)-2,5-bis[(4-chlorophenyl)methylidene]cyclopentan-1-one
CID 694487
ethyl (2Z)-2-[(5E)-5-[(4-chlorophenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2461430
ethyl (2Z)-2-[(5E)-5-[(4-chlorophenyl)methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2449468
(3Z,5Z)-3,5-bis[(4-chlorophenyl)methylidene]-1,1-dioxothian-4-one
CID 124635641
ethyl 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]acetate
CID 54921365
ethyl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoate
CID 47437704
ethyl 2-[(1E)-1-[(4-chlorophenyl)methylidene]-3-oxoisoindol-2-yl]acetate
CID 110188971
(3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-methylpiperidin-4-one;hydrochloride
CID 5468195
ethyl 2-cyclobutylideneacetate
CID 15724666
ethyl (2E)-2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)cyclopentylidene]acetate
CID 177463101

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-4-oxocyclohexylidene]acetate?
The IUPAC name of ethyl 2-[(3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-4-oxocyclohexylidene]acetate (CID 11004453) is ethyl 2-[(3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-4-oxocyclohexylidene]acetate.
What is the SMILES notation for ethyl 2-[(3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-4-oxocyclohexylidene]acetate?
The canonical SMILES for ethyl 2-[(3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-4-oxocyclohexylidene]acetate is CCOC(=O)C=C1C/C(=C\c2ccc(Cl)cc2)C(=O)/C(=C/c2ccc(Cl)cc2)C1.
What is the InChIKey of ethyl 2-[(3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-4-oxocyclohexylidene]acetate?
The InChIKey is VCSFVVGYXNEQAL-AYKLPDECSA-N. The full InChI is InChI=1S/C24H20Cl2O3/c1-2-29-23(27)15-18-13-19(11-16-3-7-21(25)8-4-16)24(28)20(14-18)12-17-5-9-22(26)10-6-17/h3-12,15H,2,13-14H2,1H3/b19-11+,20-12+.
What are the key properties of ethyl 2-[(3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-4-oxocyclohexylidene]acetate?
ethyl 2-[(3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-4-oxocyclohexylidene]acetate has a molecular weight of 427.33 g/mol, XLogP of 6.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-4-oxocyclohexylidene]acetate is sourced from PubChem (CID 11004453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).