(2R)-2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid

C19H16O6 — CID 7003430

IUPAC(2R)-2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid
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)/t11-/m1/s1
InChIKeyYAMNWOFORSYRRO-LLVKDONJSA-N
MW340.33 g/mol
LogP3.16
Rot. Bonds5

About (2R)-2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid

(2R)-2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid (PubChem CID 7003430) has the molecular formula C19H16O6 and a molecular weight of 340.33 g/mol. Its IUPAC name is (2R)-2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid
PubChem CID7003430
Molecular FormulaC19H16O6
Molecular Weight340.33 g/mol
Exact Mass340.09
IUPAC Name(2R)-2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid
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)/t11-/m1/s1
InChIKeyYAMNWOFORSYRRO-LLVKDONJSA-N
XLogP3.16
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 7003427
2-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid
CID 6236165
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
(2S)-2-[[2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]propanoic acid
CID 7094489
2-[[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid
CID 4967292
(2R)-2-[[2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-methylbutanoic acid
CID 163081336
2-[[2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid
CID 4839627
2-[(4-hydroxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one
CID 578349
(2R,3R)-3-hydroxy-2-[[2-[[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]butanoic acid
CID 40825365
ethyl (2R)-2-[[(2Z)-2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 40917398

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid?
The IUPAC name of (2R)-2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid (CID 7003430) is (2R)-2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid.
What is the SMILES notation for (2R)-2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid?
The canonical SMILES for (2R)-2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid is COc1ccc(C=C2Oc3cc(O[C@H](C)C(=O)O)ccc3C2=O)cc1.
What is the InChIKey of (2R)-2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid?
The InChIKey is YAMNWOFORSYRRO-LLVKDONJSA-N. 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)/t11-/m1/s1.
What are the key properties of (2R)-2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid?
(2R)-2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid has a molecular weight of 340.33 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid is sourced from PubChem (CID 7003430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).