(7E,9E)-7,9-bis[(3,4-dichlorophenyl)methylidene]-1,4-dioxaspiro[4.5]decan-8-one

C22H16Cl4O3 — CID 11016147

IUPAC(7E,9E)-7,9-bis[(3,4-dichlorophenyl)methylidene]-1,4-dioxaspiro[4.5]decan-8-one
SMILESO=C1/C(=C/c2ccc(Cl)c(Cl)c2)CC2(C/C1=C\c1ccc(Cl)c(Cl)c1)OCCO2
InChIInChI=1S/C22H16Cl4O3/c23-17-3-1-13(9-19(17)25)7-15-11-22(28-5-6-29-22)12-16(21(15)27)8-14-2-4-18(24)20(26)10-14/h1-4,7-10H,5-6,11-12H2/b15-7+,16-8+
InChIKeyKRJCHLIRNCIYHZ-BGPOSVGRSA-N
MW470.18 g/mol
LogP6.87
Rot. Bonds2

About (7E,9E)-7,9-bis[(3,4-dichlorophenyl)methylidene]-1,4-dioxaspiro[4.5]decan-8-one

(7E,9E)-7,9-bis[(3,4-dichlorophenyl)methylidene]-1,4-dioxaspiro[4.5]decan-8-one (PubChem CID 11016147) has the molecular formula C22H16Cl4O3 and a molecular weight of 470.18 g/mol. Its IUPAC name is (7E,9E)-7,9-bis[(3,4-dichlorophenyl)methylidene]-1,4-dioxaspiro[4.5]decan-8-one.

Molecular Properties

Compound Name(7E,9E)-7,9-bis[(3,4-dichlorophenyl)methylidene]-1,4-dioxaspiro[4.5]decan-8-one
PubChem CID11016147
Molecular FormulaC22H16Cl4O3
Molecular Weight470.18 g/mol
Exact Mass467.99
IUPAC Name(7E,9E)-7,9-bis[(3,4-dichlorophenyl)methylidene]-1,4-dioxaspiro[4.5]decan-8-one
SMILESO=C1/C(=C/c2ccc(Cl)c(Cl)c2)CC2(C/C1=C\c1ccc(Cl)c(Cl)c1)OCCO2
InChIInChI=1S/C22H16Cl4O3/c23-17-3-1-13(9-19(17)25)7-15-11-22(28-5-6-29-22)12-16(21(15)27)8-14-2-4-18(24)20(26)10-14/h1-4,7-10H,5-6,11-12H2/b15-7+,16-8+
InChIKeyKRJCHLIRNCIYHZ-BGPOSVGRSA-N
XLogP6.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.18
LogP ≤ 56.87
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

(3E)-3,5-bis[(3,4-dichlorophenyl)methylidene]piperidin-4-one
CID 91989554
(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]piperidin-4-one
CID 5388806
(2E,6E)-2-[(4-chloro-3-methylphenyl)methylidene]-6-[(3,4-dichlorophenyl)methylidene]cyclohexan-1-one
CID 178017938
(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-propylpiperidin-4-one
CID 86581646
(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one
CID 5388811
(E)-3-(3,4-dichlorophenyl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one
CID 35370705
(4E)-4-[(3,4-dichlorophenyl)methylidene]-2-(oxan-4-yl)-1H-imidazol-5-one
CID 136895344
(2E,6E)-2-[(3,4-dichlorophenyl)methylidene]-6-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
CID 127025747
(3E,5Z)-3,5-bis[(3-chloro-4-hydroxyphenyl)methylidene]thian-4-one
CID 52771945
10-[(3,4-dichlorophenyl)methylidene]anthracen-9-one
CID 5059220
4-[(3,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 70400819
1-[(2S)-2-amino-3-phenylpropanoyl]-3,5-bis[(3,4-dichlorophenyl)methylidene]piperidin-4-one;hydrochloride
CID 156599230

Frequently Asked Questions

What is the IUPAC name of (7E,9E)-7,9-bis[(3,4-dichlorophenyl)methylidene]-1,4-dioxaspiro[4.5]decan-8-one?
The IUPAC name of (7E,9E)-7,9-bis[(3,4-dichlorophenyl)methylidene]-1,4-dioxaspiro[4.5]decan-8-one (CID 11016147) is (7E,9E)-7,9-bis[(3,4-dichlorophenyl)methylidene]-1,4-dioxaspiro[4.5]decan-8-one.
What is the SMILES notation for (7E,9E)-7,9-bis[(3,4-dichlorophenyl)methylidene]-1,4-dioxaspiro[4.5]decan-8-one?
The canonical SMILES for (7E,9E)-7,9-bis[(3,4-dichlorophenyl)methylidene]-1,4-dioxaspiro[4.5]decan-8-one is O=C1/C(=C/c2ccc(Cl)c(Cl)c2)CC2(C/C1=C\c1ccc(Cl)c(Cl)c1)OCCO2.
What is the InChIKey of (7E,9E)-7,9-bis[(3,4-dichlorophenyl)methylidene]-1,4-dioxaspiro[4.5]decan-8-one?
The InChIKey is KRJCHLIRNCIYHZ-BGPOSVGRSA-N. The full InChI is InChI=1S/C22H16Cl4O3/c23-17-3-1-13(9-19(17)25)7-15-11-22(28-5-6-29-22)12-16(21(15)27)8-14-2-4-18(24)20(26)10-14/h1-4,7-10H,5-6,11-12H2/b15-7+,16-8+.
What are the key properties of (7E,9E)-7,9-bis[(3,4-dichlorophenyl)methylidene]-1,4-dioxaspiro[4.5]decan-8-one?
(7E,9E)-7,9-bis[(3,4-dichlorophenyl)methylidene]-1,4-dioxaspiro[4.5]decan-8-one has a molecular weight of 470.18 g/mol, XLogP of 6.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7E,9E)-7,9-bis[(3,4-dichlorophenyl)methylidene]-1,4-dioxaspiro[4.5]decan-8-one is sourced from PubChem (CID 11016147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).