methyl (2E)-2-(3-chlorophenyl)-2-[4-(3-chlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]acetate

C19H12Cl2O5 — CID 54675933

IUPACmethyl (2E)-2-(3-chlorophenyl)-2-[4-(3-chlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]acetate
SMILESCOC(=O)/C(=C1/OC(=O)C(c2cccc(Cl)c2)=C1O)c1cccc(Cl)c1
InChIInChI=1S/C19H12Cl2O5/c1-25-18(23)15(11-5-3-7-13(21)9-11)17-16(22)14(19(24)26-17)10-4-2-6-12(20)8-10/h2-9,22H,1H3/b17-15+
InChIKeySSMSRZYSZPSNBM-BMRADRMJSA-N
MW391.21 g/mol
LogP4.40
Rot. Bonds3

About methyl (2E)-2-(3-chlorophenyl)-2-[4-(3-chlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]acetate

methyl (2E)-2-(3-chlorophenyl)-2-[4-(3-chlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]acetate (PubChem CID 54675933) has the molecular formula C19H12Cl2O5 and a molecular weight of 391.21 g/mol. Its IUPAC name is methyl (2E)-2-(3-chlorophenyl)-2-[4-(3-chlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-(3-chlorophenyl)-2-[4-(3-chlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]acetate
PubChem CID54675933
Molecular FormulaC19H12Cl2O5
Molecular Weight391.21 g/mol
Exact Mass390.01
IUPAC Namemethyl (2E)-2-(3-chlorophenyl)-2-[4-(3-chlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]acetate
SMILESCOC(=O)/C(=C1/OC(=O)C(c2cccc(Cl)c2)=C1O)c1cccc(Cl)c1
InChIInChI=1S/C19H12Cl2O5/c1-25-18(23)15(11-5-3-7-13(21)9-11)17-16(22)14(19(24)26-17)10-4-2-6-12(20)8-10/h2-9,22H,1H3/b17-15+
InChIKeySSMSRZYSZPSNBM-BMRADRMJSA-N
XLogP4.40
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.21
LogP ≤ 54.40
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 (2E)-2-(3-chlorophenyl)-2-[4-(3-chlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]acetate?
The IUPAC name of methyl (2E)-2-(3-chlorophenyl)-2-[4-(3-chlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]acetate (CID 54675933) is methyl (2E)-2-(3-chlorophenyl)-2-[4-(3-chlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-(3-chlorophenyl)-2-[4-(3-chlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-(3-chlorophenyl)-2-[4-(3-chlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]acetate is COC(=O)/C(=C1/OC(=O)C(c2cccc(Cl)c2)=C1O)c1cccc(Cl)c1.
What is the InChIKey of methyl (2E)-2-(3-chlorophenyl)-2-[4-(3-chlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]acetate?
The InChIKey is SSMSRZYSZPSNBM-BMRADRMJSA-N. The full InChI is InChI=1S/C19H12Cl2O5/c1-25-18(23)15(11-5-3-7-13(21)9-11)17-16(22)14(19(24)26-17)10-4-2-6-12(20)8-10/h2-9,22H,1H3/b17-15+.
What are the key properties of methyl (2E)-2-(3-chlorophenyl)-2-[4-(3-chlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]acetate?
methyl (2E)-2-(3-chlorophenyl)-2-[4-(3-chlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]acetate has a molecular weight of 391.21 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-(3-chlorophenyl)-2-[4-(3-chlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]acetate is sourced from PubChem (CID 54675933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).