methyl (2S)-2-[[2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate

C19H15ClO5 — CID 162809644

IUPACmethyl (2S)-2-[[2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
SMILESCOC(=O)[C@H](C)Oc1ccc2c(c1)OC(=Cc1cccc(Cl)c1)C2=O
InChIInChI=1S/C19H15ClO5/c1-11(19(22)23-2)24-14-6-7-15-16(10-14)25-17(18(15)21)9-12-4-3-5-13(20)8-12/h3-11H,1-2H3/t11-/m0/s1
InChIKeyOQWJPAYXKRJILU-NSHDSACASA-N
MW358.78 g/mol
LogP3.90
Rot. Bonds4

About methyl (2S)-2-[[2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate

methyl (2S)-2-[[2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate (PubChem CID 162809644) has the molecular formula C19H15ClO5 and a molecular weight of 358.78 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
PubChem CID162809644
Molecular FormulaC19H15ClO5
Molecular Weight358.78 g/mol
Exact Mass358.06
IUPAC Namemethyl (2S)-2-[[2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
SMILESCOC(=O)[C@H](C)Oc1ccc2c(c1)OC(=Cc1cccc(Cl)c1)C2=O
InChIInChI=1S/C19H15ClO5/c1-11(19(22)23-2)24-14-6-7-15-16(10-14)25-17(18(15)21)9-12-4-3-5-13(20)8-12/h3-11H,1-2H3/t11-/m0/s1
InChIKeyOQWJPAYXKRJILU-NSHDSACASA-N
XLogP3.90
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.78
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-2-[[2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 162812819
methyl (2R)-2-[[(2Z)-2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 5423730
methyl (2S)-2-[[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 2015005
ethyl 2-[[(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 6220372
2-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid
CID 6236165
methyl (2S)-2-[[2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 7001664
methyl 2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]propanoate
CID 4299928
methyl (2R)-2-[[(2Z)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]propanoate
CID 2003927
methyl (2S)-2-[[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate
CID 7001734
methyl 2-[[2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 3978944
methyl (2S)-2-[[(2E)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 945819
[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 2020626

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate?
The IUPAC name of methyl (2S)-2-[[2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate (CID 162809644) is methyl (2S)-2-[[2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate?
The canonical SMILES for methyl (2S)-2-[[2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate is COC(=O)[C@H](C)Oc1ccc2c(c1)OC(=Cc1cccc(Cl)c1)C2=O.
What is the InChIKey of methyl (2S)-2-[[2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate?
The InChIKey is OQWJPAYXKRJILU-NSHDSACASA-N. The full InChI is InChI=1S/C19H15ClO5/c1-11(19(22)23-2)24-14-6-7-15-16(10-14)25-17(18(15)21)9-12-4-3-5-13(20)8-12/h3-11H,1-2H3/t11-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate?
methyl (2S)-2-[[2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate has a molecular weight of 358.78 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate is sourced from PubChem (CID 162809644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).