(2S)-2-[(2,6-dichlorophenyl)methyl]-5-methoxy-1-benzofuran-3-one

C16H12Cl2O3 — CID 129382473

IUPAC(2S)-2-[(2,6-dichlorophenyl)methyl]-5-methoxy-1-benzofuran-3-one
SMILESCOc1ccc2c(c1)C(=O)[C@H](Cc1c(Cl)cccc1Cl)O2
InChIInChI=1S/C16H12Cl2O3/c1-20-9-5-6-14-11(7-9)16(19)15(21-14)8-10-12(17)3-2-4-13(10)18/h2-7,15H,8H2,1H3/t15-/m0/s1
InChIKeyUEPXKQLIHQTKKJ-HNNXBMFYSA-N
MW323.18 g/mol
LogP4.19
Rot. Bonds3

About (2S)-2-[(2,6-dichlorophenyl)methyl]-5-methoxy-1-benzofuran-3-one

(2S)-2-[(2,6-dichlorophenyl)methyl]-5-methoxy-1-benzofuran-3-one (PubChem CID 129382473) has the molecular formula C16H12Cl2O3 and a molecular weight of 323.18 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorophenyl)methyl]-5-methoxy-1-benzofuran-3-one.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichlorophenyl)methyl]-5-methoxy-1-benzofuran-3-one
PubChem CID129382473
Molecular FormulaC16H12Cl2O3
Molecular Weight323.18 g/mol
Exact Mass322.02
IUPAC Name(2S)-2-[(2,6-dichlorophenyl)methyl]-5-methoxy-1-benzofuran-3-one
SMILESCOc1ccc2c(c1)C(=O)[C@H](Cc1c(Cl)cccc1Cl)O2
InChIInChI=1S/C16H12Cl2O3/c1-20-9-5-6-14-11(7-9)16(19)15(21-14)8-10-12(17)3-2-4-13(10)18/h2-7,15H,8H2,1H3/t15-/m0/s1
InChIKeyUEPXKQLIHQTKKJ-HNNXBMFYSA-N
XLogP4.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.18
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-methoxy-2-[(2-methoxyphenyl)methyl]-1-benzofuran-3-one
CID 11808207
2-chloro-5-methoxy-1-benzofuran-3-one
CID 46187269
2-(2,6-dichlorophenyl)-6-methoxy-2,3-dihydrochromen-4-one
CID 114673789
5-methoxy-1-benzofuran-2,3-dione
CID 153138791
ethyl 2-[[(2S)-6-methoxy-2-(3-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]oxycarbonylamino]acetate
CID 126480035
4-methoxy-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-8-one
CID 91064588
2-benzyl-5-ethyl-1-benzofuran-3-one
CID 11807146
5-chloro-2-propyl-1-benzofuran-3-one
CID 83049384
[(2R,3R)-7-methoxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl] acetate
CID 14539349
2-(3-bromophenyl)-6-methoxy-2,3-dihydrochromen-4-one
CID 114673979
1,3-dichloro-2-(2-chloro-4-methoxyphenyl)benzene
CID 119018458
5-methoxy-3-[(4-methoxyphenyl)methyl]-3H-2-benzofuran-1-one
CID 132915596

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorophenyl)methyl]-5-methoxy-1-benzofuran-3-one?
The IUPAC name of (2S)-2-[(2,6-dichlorophenyl)methyl]-5-methoxy-1-benzofuran-3-one (CID 129382473) is (2S)-2-[(2,6-dichlorophenyl)methyl]-5-methoxy-1-benzofuran-3-one.
What is the SMILES notation for (2S)-2-[(2,6-dichlorophenyl)methyl]-5-methoxy-1-benzofuran-3-one?
The canonical SMILES for (2S)-2-[(2,6-dichlorophenyl)methyl]-5-methoxy-1-benzofuran-3-one is COc1ccc2c(c1)C(=O)[C@H](Cc1c(Cl)cccc1Cl)O2.
What is the InChIKey of (2S)-2-[(2,6-dichlorophenyl)methyl]-5-methoxy-1-benzofuran-3-one?
The InChIKey is UEPXKQLIHQTKKJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H12Cl2O3/c1-20-9-5-6-14-11(7-9)16(19)15(21-14)8-10-12(17)3-2-4-13(10)18/h2-7,15H,8H2,1H3/t15-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dichlorophenyl)methyl]-5-methoxy-1-benzofuran-3-one?
(2S)-2-[(2,6-dichlorophenyl)methyl]-5-methoxy-1-benzofuran-3-one has a molecular weight of 323.18 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dichlorophenyl)methyl]-5-methoxy-1-benzofuran-3-one is sourced from PubChem (CID 129382473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).