[(2R)-4-(4-bromophenyl)-5-oxo-2H-furan-2-yl]methyl 4-chlorobenzoate

C18H12BrClO4 — CID 101122799

IUPAC[(2R)-4-(4-bromophenyl)-5-oxo-2H-furan-2-yl]methyl 4-chlorobenzoate
SMILESO=C1O[C@@H](COC(=O)c2ccc(Cl)cc2)C=C1c1ccc(Br)cc1
InChIInChI=1S/C18H12BrClO4/c19-13-5-1-11(2-6-13)16-9-15(24-18(16)22)10-23-17(21)12-3-7-14(20)8-4-12/h1-9,15H,10H2/t15-/m1/s1
InChIKeyRDYCVAXXAQRZJA-OAHLLOKOSA-N
MW407.65 g/mol
LogP4.27
Rot. Bonds4

About [(2R)-4-(4-bromophenyl)-5-oxo-2H-furan-2-yl]methyl 4-chlorobenzoate

[(2R)-4-(4-bromophenyl)-5-oxo-2H-furan-2-yl]methyl 4-chlorobenzoate (PubChem CID 101122799) has the molecular formula C18H12BrClO4 and a molecular weight of 407.65 g/mol. Its IUPAC name is [(2R)-4-(4-bromophenyl)-5-oxo-2H-furan-2-yl]methyl 4-chlorobenzoate.

Molecular Properties

Compound Name[(2R)-4-(4-bromophenyl)-5-oxo-2H-furan-2-yl]methyl 4-chlorobenzoate
PubChem CID101122799
Molecular FormulaC18H12BrClO4
Molecular Weight407.65 g/mol
Exact Mass405.96
IUPAC Name[(2R)-4-(4-bromophenyl)-5-oxo-2H-furan-2-yl]methyl 4-chlorobenzoate
SMILESO=C1O[C@@H](COC(=O)c2ccc(Cl)cc2)C=C1c1ccc(Br)cc1
InChIInChI=1S/C18H12BrClO4/c19-13-5-1-11(2-6-13)16-9-15(24-18(16)22)10-23-17(21)12-3-7-14(20)8-4-12/h1-9,15H,10H2/t15-/m1/s1
InChIKeyRDYCVAXXAQRZJA-OAHLLOKOSA-N
XLogP4.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.65
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R)-4-(4-bromophenyl)-5-oxo-2H-furan-2-yl]methyl 4-chlorobenzoate?
The IUPAC name of [(2R)-4-(4-bromophenyl)-5-oxo-2H-furan-2-yl]methyl 4-chlorobenzoate (CID 101122799) is [(2R)-4-(4-bromophenyl)-5-oxo-2H-furan-2-yl]methyl 4-chlorobenzoate.
What is the SMILES notation for [(2R)-4-(4-bromophenyl)-5-oxo-2H-furan-2-yl]methyl 4-chlorobenzoate?
The canonical SMILES for [(2R)-4-(4-bromophenyl)-5-oxo-2H-furan-2-yl]methyl 4-chlorobenzoate is O=C1O[C@@H](COC(=O)c2ccc(Cl)cc2)C=C1c1ccc(Br)cc1.
What is the InChIKey of [(2R)-4-(4-bromophenyl)-5-oxo-2H-furan-2-yl]methyl 4-chlorobenzoate?
The InChIKey is RDYCVAXXAQRZJA-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H12BrClO4/c19-13-5-1-11(2-6-13)16-9-15(24-18(16)22)10-23-17(21)12-3-7-14(20)8-4-12/h1-9,15H,10H2/t15-/m1/s1.
What are the key properties of [(2R)-4-(4-bromophenyl)-5-oxo-2H-furan-2-yl]methyl 4-chlorobenzoate?
[(2R)-4-(4-bromophenyl)-5-oxo-2H-furan-2-yl]methyl 4-chlorobenzoate has a molecular weight of 407.65 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-(4-bromophenyl)-5-oxo-2H-furan-2-yl]methyl 4-chlorobenzoate is sourced from PubChem (CID 101122799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).