(2S)-2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate

C19H15O6- — CID 7003427

IUPAC(2S)-2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
SMILESCOc1ccc(C=C2Oc3cc(O[C@@H](C)C(=O)[O-])ccc3C2=O)cc1
InChIInChI=1S/C19H16O6/c1-11(19(21)22)24-14-7-8-15-16(10-14)25-17(18(15)20)9-12-3-5-13(23-2)6-4-12/h3-11H,1-2H3,(H,21,22)/p-1/t11-/m0/s1
InChIKeyYAMNWOFORSYRRO-NSHDSACASA-M
MW339.32 g/mol
LogP1.83
Rot. Bonds5

About (2S)-2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate

(2S)-2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate (PubChem CID 7003427) has the molecular formula C19H15O6- and a molecular weight of 339.32 g/mol. Its IUPAC name is (2S)-2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate.

Molecular Properties

Compound Name(2S)-2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
PubChem CID7003427
Molecular FormulaC19H15O6-
Molecular Weight339.32 g/mol
Exact Mass339.09
IUPAC Name(2S)-2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
SMILESCOc1ccc(C=C2Oc3cc(O[C@@H](C)C(=O)[O-])ccc3C2=O)cc1
InChIInChI=1S/C19H16O6/c1-11(19(21)22)24-14-7-8-15-16(10-14)25-17(18(15)20)9-12-3-5-13(23-2)6-4-12/h3-11H,1-2H3,(H,21,22)/p-1/t11-/m0/s1
InChIKeyYAMNWOFORSYRRO-NSHDSACASA-M
XLogP1.83
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid
CID 7003430
ethyl (2S)-2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 7004584
[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methylpropanoate
CID 908051
6-(difluoromethoxy)-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 171340855
2-[(4-hydroxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one
CID 578349
2-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid
CID 6236165
ethyl (2R)-2-[[(2Z)-2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 40917398
(2Z)-2-benzylidene-6-methoxy-1-benzofuran-3-one
CID 642380
2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 619835
ethyl (2R)-2-[[3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate
CID 162806626
ethyl 2-[[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 5266917
ethyl 2-[[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 110275335

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate?
The IUPAC name of (2S)-2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate (CID 7003427) is (2S)-2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate.
What is the SMILES notation for (2S)-2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate?
The canonical SMILES for (2S)-2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate is COc1ccc(C=C2Oc3cc(O[C@@H](C)C(=O)[O-])ccc3C2=O)cc1.
What is the InChIKey of (2S)-2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate?
The InChIKey is YAMNWOFORSYRRO-NSHDSACASA-M. The full InChI is InChI=1S/C19H16O6/c1-11(19(21)22)24-14-7-8-15-16(10-14)25-17(18(15)20)9-12-3-5-13(23-2)6-4-12/h3-11H,1-2H3,(H,21,22)/p-1/t11-/m0/s1.
What are the key properties of (2S)-2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate?
(2S)-2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate has a molecular weight of 339.32 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate is sourced from PubChem (CID 7003427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).