[4-(3,4-dichlorophenyl)-5-oxo-2H-furan-2-yl]methyl 2,3-dibromo-2,3-dihydrothiophene-5-carboxylate

C16H10Br2Cl2O4S — CID 89323714

IUPAC[4-(3,4-dichlorophenyl)-5-oxo-2H-furan-2-yl]methyl 2,3-dibromo-2,3-dihydrothiophene-5-carboxylate
SMILESO=C(OCC1C=C(c2ccc(Cl)c(Cl)c2)C(=O)O1)C1=CC(Br)C(Br)S1
InChIInChI=1S/C16H10Br2Cl2O4S/c17-10-5-13(25-14(10)18)16(22)23-6-8-4-9(15(21)24-8)7-1-2-11(19)12(20)3-7/h1-5,8,10,14H,6H2
InChIKeyMEKMPFARZCIQKO-UHFFFAOYSA-N
MW529.03 g/mol
LogP4.96
Rot. Bonds4

About [4-(3,4-dichlorophenyl)-5-oxo-2H-furan-2-yl]methyl 2,3-dibromo-2,3-dihydrothiophene-5-carboxylate

[4-(3,4-dichlorophenyl)-5-oxo-2H-furan-2-yl]methyl 2,3-dibromo-2,3-dihydrothiophene-5-carboxylate (PubChem CID 89323714) has the molecular formula C16H10Br2Cl2O4S and a molecular weight of 529.03 g/mol. Its IUPAC name is [4-(3,4-dichlorophenyl)-5-oxo-2H-furan-2-yl]methyl 2,3-dibromo-2,3-dihydrothiophene-5-carboxylate.

Molecular Properties

Compound Name[4-(3,4-dichlorophenyl)-5-oxo-2H-furan-2-yl]methyl 2,3-dibromo-2,3-dihydrothiophene-5-carboxylate
PubChem CID89323714
Molecular FormulaC16H10Br2Cl2O4S
Molecular Weight529.03 g/mol
Exact Mass525.80
IUPAC Name[4-(3,4-dichlorophenyl)-5-oxo-2H-furan-2-yl]methyl 2,3-dibromo-2,3-dihydrothiophene-5-carboxylate
SMILESO=C(OCC1C=C(c2ccc(Cl)c(Cl)c2)C(=O)O1)C1=CC(Br)C(Br)S1
InChIInChI=1S/C16H10Br2Cl2O4S/c17-10-5-13(25-14(10)18)16(22)23-6-8-4-9(15(21)24-8)7-1-2-11(19)12(20)3-7/h1-5,8,10,14H,6H2
InChIKeyMEKMPFARZCIQKO-UHFFFAOYSA-N
XLogP4.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.03
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dichlorophenyl)-5-oxo-2H-furan-2-yl]methyl 2,3-dibromo-2,3-dihydrothiophene-5-carboxylate?
The IUPAC name of [4-(3,4-dichlorophenyl)-5-oxo-2H-furan-2-yl]methyl 2,3-dibromo-2,3-dihydrothiophene-5-carboxylate (CID 89323714) is [4-(3,4-dichlorophenyl)-5-oxo-2H-furan-2-yl]methyl 2,3-dibromo-2,3-dihydrothiophene-5-carboxylate.
What is the SMILES notation for [4-(3,4-dichlorophenyl)-5-oxo-2H-furan-2-yl]methyl 2,3-dibromo-2,3-dihydrothiophene-5-carboxylate?
The canonical SMILES for [4-(3,4-dichlorophenyl)-5-oxo-2H-furan-2-yl]methyl 2,3-dibromo-2,3-dihydrothiophene-5-carboxylate is O=C(OCC1C=C(c2ccc(Cl)c(Cl)c2)C(=O)O1)C1=CC(Br)C(Br)S1.
What is the InChIKey of [4-(3,4-dichlorophenyl)-5-oxo-2H-furan-2-yl]methyl 2,3-dibromo-2,3-dihydrothiophene-5-carboxylate?
The InChIKey is MEKMPFARZCIQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Br2Cl2O4S/c17-10-5-13(25-14(10)18)16(22)23-6-8-4-9(15(21)24-8)7-1-2-11(19)12(20)3-7/h1-5,8,10,14H,6H2.
What are the key properties of [4-(3,4-dichlorophenyl)-5-oxo-2H-furan-2-yl]methyl 2,3-dibromo-2,3-dihydrothiophene-5-carboxylate?
[4-(3,4-dichlorophenyl)-5-oxo-2H-furan-2-yl]methyl 2,3-dibromo-2,3-dihydrothiophene-5-carboxylate has a molecular weight of 529.03 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dichlorophenyl)-5-oxo-2H-furan-2-yl]methyl 2,3-dibromo-2,3-dihydrothiophene-5-carboxylate is sourced from PubChem (CID 89323714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).