2,6-bis[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]cyclohexan-1-one

C28H18Cl4O3 — CID 4616716

IUPAC2,6-bis[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]cyclohexan-1-one
SMILESO=C1C(=Cc2ccc(-c3ccc(Cl)c(Cl)c3)o2)CCCC1=Cc1ccc(-c2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C28H18Cl4O3/c29-22-8-4-16(14-24(22)31)26-10-6-20(34-26)12-18-2-1-3-19(28(18)33)13-21-7-11-27(35-21)17-5-9-23(30)25(32)15-17/h4-15H,1-3H2
InChIKeyZXWJBKIYJFFFLH-UHFFFAOYSA-N
MW544.26 g/mol
LogP10.04
Rot. Bonds4

About 2,6-bis[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]cyclohexan-1-one

2,6-bis[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]cyclohexan-1-one (PubChem CID 4616716) has the molecular formula C28H18Cl4O3 and a molecular weight of 544.26 g/mol. Its IUPAC name is 2,6-bis[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name2,6-bis[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]cyclohexan-1-one
PubChem CID4616716
Molecular FormulaC28H18Cl4O3
Molecular Weight544.26 g/mol
Exact Mass542.00
IUPAC Name2,6-bis[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]cyclohexan-1-one
SMILESO=C1C(=Cc2ccc(-c3ccc(Cl)c(Cl)c3)o2)CCCC1=Cc1ccc(-c2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C28H18Cl4O3/c29-22-8-4-16(14-24(22)31)26-10-6-20(34-26)12-18-2-1-3-19(28(18)33)13-21-7-11-27(35-21)17-5-9-23(30)25(32)15-17/h4-15H,1-3H2
InChIKeyZXWJBKIYJFFFLH-UHFFFAOYSA-N
XLogP10.04
TPSA43.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.26
LogP ≤ 510.04
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

(5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1268563
2,6-bis[(5-bromofuran-2-yl)methylidene]cyclohexan-1-one
CID 3469532
(NZ)-N-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]hydroxylamine
CID 5343283
2-hydroxy-5-[5-[(E)-(2-oxocyclopentylidene)methyl]furan-2-yl]benzoic acid
CID 168893652
(5E)-1-cyclohexyl-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126167577
(4Z)-2-(2-chlorophenyl)-4-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one
CID 19664302
(5Z)-3-(cyclohexylmethyl)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126130954
3-[5-[(E)-(2-oxocyclopentylidene)methyl]furan-2-yl]benzoic acid
CID 168893570
(4Z)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-(3,4-dichlorophenyl)-1,3-oxazol-5-one
CID 19672568
(E)-1-[5-(3,4-dichlorophenyl)furan-2-yl]prop-1-en-2-amine
CID 70655963
2-[(Z)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]isoindole-1,3-dione
CID 5437075
(Z)-1-[5-(3,4-dichlorophenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine
CID 6113221

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]cyclohexan-1-one?
The IUPAC name of 2,6-bis[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]cyclohexan-1-one (CID 4616716) is 2,6-bis[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]cyclohexan-1-one.
What is the SMILES notation for 2,6-bis[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]cyclohexan-1-one?
The canonical SMILES for 2,6-bis[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]cyclohexan-1-one is O=C1C(=Cc2ccc(-c3ccc(Cl)c(Cl)c3)o2)CCCC1=Cc1ccc(-c2ccc(Cl)c(Cl)c2)o1.
What is the InChIKey of 2,6-bis[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]cyclohexan-1-one?
The InChIKey is ZXWJBKIYJFFFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18Cl4O3/c29-22-8-4-16(14-24(22)31)26-10-6-20(34-26)12-18-2-1-3-19(28(18)33)13-21-7-11-27(35-21)17-5-9-23(30)25(32)15-17/h4-15H,1-3H2.
What are the key properties of 2,6-bis[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]cyclohexan-1-one?
2,6-bis[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]cyclohexan-1-one has a molecular weight of 544.26 g/mol, XLogP of 10.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]cyclohexan-1-one is sourced from PubChem (CID 4616716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).