1-(4-chloro-3-methoxyphenyl)-2-[(2S,5R)-3,4-dichloro-5-hydroxy-2,5-dihydrofuran-2-yl]ethanone

C13H11Cl3O4 — CID 7121921

IUPAC1-(4-chloro-3-methoxyphenyl)-2-[(2S,5R)-3,4-dichloro-5-hydroxy-2,5-dihydrofuran-2-yl]ethanone
SMILESCOc1cc(C(=O)C[C@@H]2O[C@@H](O)C(Cl)=C2Cl)ccc1Cl
InChIInChI=1S/C13H11Cl3O4/c1-19-9-4-6(2-3-7(9)14)8(17)5-10-11(15)12(16)13(18)20-10/h2-4,10,13,18H,5H2,1H3/t10-,13+/m0/s1
InChIKeyLRQPLIJSSGTYIR-GXFFZTMASA-N
MW337.59 g/mol
LogP3.33
Rot. Bonds4

About 1-(4-chloro-3-methoxyphenyl)-2-[(2S,5R)-3,4-dichloro-5-hydroxy-2,5-dihydrofuran-2-yl]ethanone

1-(4-chloro-3-methoxyphenyl)-2-[(2S,5R)-3,4-dichloro-5-hydroxy-2,5-dihydrofuran-2-yl]ethanone (PubChem CID 7121921) has the molecular formula C13H11Cl3O4 and a molecular weight of 337.59 g/mol. Its IUPAC name is 1-(4-chloro-3-methoxyphenyl)-2-[(2S,5R)-3,4-dichloro-5-hydroxy-2,5-dihydrofuran-2-yl]ethanone.

Molecular Properties

Compound Name1-(4-chloro-3-methoxyphenyl)-2-[(2S,5R)-3,4-dichloro-5-hydroxy-2,5-dihydrofuran-2-yl]ethanone
PubChem CID7121921
Molecular FormulaC13H11Cl3O4
Molecular Weight337.59 g/mol
Exact Mass335.97
IUPAC Name1-(4-chloro-3-methoxyphenyl)-2-[(2S,5R)-3,4-dichloro-5-hydroxy-2,5-dihydrofuran-2-yl]ethanone
SMILESCOc1cc(C(=O)C[C@@H]2O[C@@H](O)C(Cl)=C2Cl)ccc1Cl
InChIInChI=1S/C13H11Cl3O4/c1-19-9-4-6(2-3-7(9)14)8(17)5-10-11(15)12(16)13(18)20-10/h2-4,10,13,18H,5H2,1H3/t10-,13+/m0/s1
InChIKeyLRQPLIJSSGTYIR-GXFFZTMASA-N
XLogP3.33
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.59
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methoxyphenyl)-2-[(2S,5R)-3,4-dichloro-5-hydroxy-2,5-dihydrofuran-2-yl]ethanone?
The IUPAC name of 1-(4-chloro-3-methoxyphenyl)-2-[(2S,5R)-3,4-dichloro-5-hydroxy-2,5-dihydrofuran-2-yl]ethanone (CID 7121921) is 1-(4-chloro-3-methoxyphenyl)-2-[(2S,5R)-3,4-dichloro-5-hydroxy-2,5-dihydrofuran-2-yl]ethanone.
What is the SMILES notation for 1-(4-chloro-3-methoxyphenyl)-2-[(2S,5R)-3,4-dichloro-5-hydroxy-2,5-dihydrofuran-2-yl]ethanone?
The canonical SMILES for 1-(4-chloro-3-methoxyphenyl)-2-[(2S,5R)-3,4-dichloro-5-hydroxy-2,5-dihydrofuran-2-yl]ethanone is COc1cc(C(=O)C[C@@H]2O[C@@H](O)C(Cl)=C2Cl)ccc1Cl.
What is the InChIKey of 1-(4-chloro-3-methoxyphenyl)-2-[(2S,5R)-3,4-dichloro-5-hydroxy-2,5-dihydrofuran-2-yl]ethanone?
The InChIKey is LRQPLIJSSGTYIR-GXFFZTMASA-N. The full InChI is InChI=1S/C13H11Cl3O4/c1-19-9-4-6(2-3-7(9)14)8(17)5-10-11(15)12(16)13(18)20-10/h2-4,10,13,18H,5H2,1H3/t10-,13+/m0/s1.
What are the key properties of 1-(4-chloro-3-methoxyphenyl)-2-[(2S,5R)-3,4-dichloro-5-hydroxy-2,5-dihydrofuran-2-yl]ethanone?
1-(4-chloro-3-methoxyphenyl)-2-[(2S,5R)-3,4-dichloro-5-hydroxy-2,5-dihydrofuran-2-yl]ethanone has a molecular weight of 337.59 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methoxyphenyl)-2-[(2S,5R)-3,4-dichloro-5-hydroxy-2,5-dihydrofuran-2-yl]ethanone is sourced from PubChem (CID 7121921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).