(2E,6E)-2-[(2,6-dichloro-4-methylcyclohexa-1,5-dien-1-yl)methylidene]-6-[(2,6-dichlorophenyl)methylidene]cyclohexan-1-one

C21H18Cl4O — CID 163680618

IUPAC(2E,6E)-2-[(2,6-dichloro-4-methylcyclohexa-1,5-dien-1-yl)methylidene]-6-[(2,6-dichlorophenyl)methylidene]cyclohexan-1-one
SMILESCC1C=C(Cl)C(/C=C2\CCC/C(=C\c3c(Cl)cccc3Cl)C2=O)=C(Cl)C1
InChIInChI=1S/C21H18Cl4O/c1-12-8-19(24)16(20(25)9-12)11-14-5-2-4-13(21(14)26)10-15-17(22)6-3-7-18(15)23/h3,6-8,10-12H,2,4-5,9H2,1H3/b13-10+,14-11+
InChIKeyJKMTVZCWIKDNRB-IFQMDVHZSA-N
MW428.19 g/mol
LogP7.71
Rot. Bonds2

About (2E,6E)-2-[(2,6-dichloro-4-methylcyclohexa-1,5-dien-1-yl)methylidene]-6-[(2,6-dichlorophenyl)methylidene]cyclohexan-1-one

(2E,6E)-2-[(2,6-dichloro-4-methylcyclohexa-1,5-dien-1-yl)methylidene]-6-[(2,6-dichlorophenyl)methylidene]cyclohexan-1-one (PubChem CID 163680618) has the molecular formula C21H18Cl4O and a molecular weight of 428.19 g/mol. Its IUPAC name is (2E,6E)-2-[(2,6-dichloro-4-methylcyclohexa-1,5-dien-1-yl)methylidene]-6-[(2,6-dichlorophenyl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2E,6E)-2-[(2,6-dichloro-4-methylcyclohexa-1,5-dien-1-yl)methylidene]-6-[(2,6-dichlorophenyl)methylidene]cyclohexan-1-one
PubChem CID163680618
Molecular FormulaC21H18Cl4O
Molecular Weight428.19 g/mol
Exact Mass426.01
IUPAC Name(2E,6E)-2-[(2,6-dichloro-4-methylcyclohexa-1,5-dien-1-yl)methylidene]-6-[(2,6-dichlorophenyl)methylidene]cyclohexan-1-one
SMILESCC1C=C(Cl)C(/C=C2\CCC/C(=C\c3c(Cl)cccc3Cl)C2=O)=C(Cl)C1
InChIInChI=1S/C21H18Cl4O/c1-12-8-19(24)16(20(25)9-12)11-14-5-2-4-13(21(14)26)10-15-17(22)6-3-7-18(15)23/h3,6-8,10-12H,2,4-5,9H2,1H3/b13-10+,14-11+
InChIKeyJKMTVZCWIKDNRB-IFQMDVHZSA-N
XLogP7.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.19
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

2,6-bis[(2-chloro-6-fluorophenyl)methylidene]cyclohexan-1-one
CID 5143813
(2Z,7Z)-2,7-bis[(2-chlorophenyl)methylidene]cycloheptan-1-one
CID 98105115
(3E)-3-[(2,6-dichlorophenyl)methylidene]oxolan-2-one
CID 171376642
2,6-bis[(2,3-dichlorophenyl)methylidene]-4-methylcyclohexan-1-one
CID 5003398
(3E,5E)-3,5-bis[(2-chloro-6-fluorophenyl)methylidene]-1-methylpiperidin-4-one
CID 46505680
(2Z,5E)-2,5-bis[(2-chlorophenyl)methylidene]cyclopentan-1-one
CID 20834767
(6E)-2,6-dibenzylidenecyclohexan-1-one
CID 1240877
(3E)-3-[(2,6-dichlorophenyl)methylidene]-1-propylpiperidin-4-one
CID 110538697
(2E,6E)-2-[(4-chloro-3-methylphenyl)methylidene]-6-[(3,4-dichlorophenyl)methylidene]cyclohexan-1-one
CID 178017938
(3Z)-3-[(2,6-dichlorophenyl)methylidene]-4-propan-2-ylideneoxolane-2,5-dione
CID 10063189
2,6-bis[(5-methylthiophen-2-yl)methylidene]cyclohexan-1-one
CID 4642139
(3Z,5E)-3,5-bis[(2-chlorophenyl)methylidene]-1-ethylpiperidin-1-ium-4-one
CID 2391418

Frequently Asked Questions

What is the IUPAC name of (2E,6E)-2-[(2,6-dichloro-4-methylcyclohexa-1,5-dien-1-yl)methylidene]-6-[(2,6-dichlorophenyl)methylidene]cyclohexan-1-one?
The IUPAC name of (2E,6E)-2-[(2,6-dichloro-4-methylcyclohexa-1,5-dien-1-yl)methylidene]-6-[(2,6-dichlorophenyl)methylidene]cyclohexan-1-one (CID 163680618) is (2E,6E)-2-[(2,6-dichloro-4-methylcyclohexa-1,5-dien-1-yl)methylidene]-6-[(2,6-dichlorophenyl)methylidene]cyclohexan-1-one.
What is the SMILES notation for (2E,6E)-2-[(2,6-dichloro-4-methylcyclohexa-1,5-dien-1-yl)methylidene]-6-[(2,6-dichlorophenyl)methylidene]cyclohexan-1-one?
The canonical SMILES for (2E,6E)-2-[(2,6-dichloro-4-methylcyclohexa-1,5-dien-1-yl)methylidene]-6-[(2,6-dichlorophenyl)methylidene]cyclohexan-1-one is CC1C=C(Cl)C(/C=C2\CCC/C(=C\c3c(Cl)cccc3Cl)C2=O)=C(Cl)C1.
What is the InChIKey of (2E,6E)-2-[(2,6-dichloro-4-methylcyclohexa-1,5-dien-1-yl)methylidene]-6-[(2,6-dichlorophenyl)methylidene]cyclohexan-1-one?
The InChIKey is JKMTVZCWIKDNRB-IFQMDVHZSA-N. The full InChI is InChI=1S/C21H18Cl4O/c1-12-8-19(24)16(20(25)9-12)11-14-5-2-4-13(21(14)26)10-15-17(22)6-3-7-18(15)23/h3,6-8,10-12H,2,4-5,9H2,1H3/b13-10+,14-11+.
What are the key properties of (2E,6E)-2-[(2,6-dichloro-4-methylcyclohexa-1,5-dien-1-yl)methylidene]-6-[(2,6-dichlorophenyl)methylidene]cyclohexan-1-one?
(2E,6E)-2-[(2,6-dichloro-4-methylcyclohexa-1,5-dien-1-yl)methylidene]-6-[(2,6-dichlorophenyl)methylidene]cyclohexan-1-one has a molecular weight of 428.19 g/mol, XLogP of 7.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-2-[(2,6-dichloro-4-methylcyclohexa-1,5-dien-1-yl)methylidene]-6-[(2,6-dichlorophenyl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 163680618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).