methyl (2Z)-2-(3,5-dichlorophenyl)-2-[4-(3,5-dichlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]acetate

C19H10Cl4O5 — CID 54675939

IUPACmethyl (2Z)-2-(3,5-dichlorophenyl)-2-[4-(3,5-dichlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]acetate
SMILESCOC(=O)/C(=C1\OC(=O)C(c2cc(Cl)cc(Cl)c2)=C1O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H10Cl4O5/c1-27-18(25)15(9-4-12(22)7-13(23)5-9)17-16(24)14(19(26)28-17)8-2-10(20)6-11(21)3-8/h2-7,24H,1H3/b17-15-
InChIKeyRNUFZOVWXJZZQM-ICFOKQHNSA-N
MW460.10 g/mol
LogP5.71
Rot. Bonds3

About methyl (2Z)-2-(3,5-dichlorophenyl)-2-[4-(3,5-dichlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]acetate

methyl (2Z)-2-(3,5-dichlorophenyl)-2-[4-(3,5-dichlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]acetate (PubChem CID 54675939) has the molecular formula C19H10Cl4O5 and a molecular weight of 460.10 g/mol. Its IUPAC name is methyl (2Z)-2-(3,5-dichlorophenyl)-2-[4-(3,5-dichlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-(3,5-dichlorophenyl)-2-[4-(3,5-dichlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]acetate
PubChem CID54675939
Molecular FormulaC19H10Cl4O5
Molecular Weight460.10 g/mol
Exact Mass457.93
IUPAC Namemethyl (2Z)-2-(3,5-dichlorophenyl)-2-[4-(3,5-dichlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]acetate
SMILESCOC(=O)/C(=C1\OC(=O)C(c2cc(Cl)cc(Cl)c2)=C1O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H10Cl4O5/c1-27-18(25)15(9-4-12(22)7-13(23)5-9)17-16(24)14(19(26)28-17)8-2-10(20)6-11(21)3-8/h2-7,24H,1H3/b17-15-
InChIKeyRNUFZOVWXJZZQM-ICFOKQHNSA-N
XLogP5.71
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.10
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-(3,5-dichlorophenyl)-2-[4-(3,5-dichlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-(3,5-dichlorophenyl)-2-[4-(3,5-dichlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]acetate (CID 54675939) is methyl (2Z)-2-(3,5-dichlorophenyl)-2-[4-(3,5-dichlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-(3,5-dichlorophenyl)-2-[4-(3,5-dichlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-(3,5-dichlorophenyl)-2-[4-(3,5-dichlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]acetate is COC(=O)/C(=C1\OC(=O)C(c2cc(Cl)cc(Cl)c2)=C1O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of methyl (2Z)-2-(3,5-dichlorophenyl)-2-[4-(3,5-dichlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]acetate?
The InChIKey is RNUFZOVWXJZZQM-ICFOKQHNSA-N. The full InChI is InChI=1S/C19H10Cl4O5/c1-27-18(25)15(9-4-12(22)7-13(23)5-9)17-16(24)14(19(26)28-17)8-2-10(20)6-11(21)3-8/h2-7,24H,1H3/b17-15-.
What are the key properties of methyl (2Z)-2-(3,5-dichlorophenyl)-2-[4-(3,5-dichlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]acetate?
methyl (2Z)-2-(3,5-dichlorophenyl)-2-[4-(3,5-dichlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]acetate has a molecular weight of 460.10 g/mol, XLogP of 5.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-(3,5-dichlorophenyl)-2-[4-(3,5-dichlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]acetate is sourced from PubChem (CID 54675939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).