3-[4-[(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2-methoxyphenoxy]propanoic acid

C19H16O7 — CID 91944229

IUPAC3-[4-[(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2-methoxyphenoxy]propanoic acid
SMILESCOc1cc(C=C2Oc3cc(O)ccc3C2=O)ccc1OCCC(=O)O
InChIInChI=1S/C19H16O7/c1-24-16-8-11(2-5-14(16)25-7-6-18(21)22)9-17-19(23)13-4-3-12(20)10-15(13)26-17/h2-5,8-10,20H,6-7H2,1H3,(H,21,22)
InChIKeyIXWUQPLWKJBFJG-UHFFFAOYSA-N
MW356.33 g/mol
LogP2.87
Rot. Bonds6

About 3-[4-[(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2-methoxyphenoxy]propanoic acid

3-[4-[(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2-methoxyphenoxy]propanoic acid (PubChem CID 91944229) has the molecular formula C19H16O7 and a molecular weight of 356.33 g/mol. Its IUPAC name is 3-[4-[(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2-methoxyphenoxy]propanoic acid.

Molecular Properties

Compound Name3-[4-[(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2-methoxyphenoxy]propanoic acid
PubChem CID91944229
Molecular FormulaC19H16O7
Molecular Weight356.33 g/mol
Exact Mass356.09
IUPAC Name3-[4-[(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2-methoxyphenoxy]propanoic acid
SMILESCOc1cc(C=C2Oc3cc(O)ccc3C2=O)ccc1OCCC(=O)O
InChIInChI=1S/C19H16O7/c1-24-16-8-11(2-5-14(16)25-7-6-18(21)22)9-17-19(23)13-4-3-12(20)10-15(13)26-17/h2-5,8-10,20H,6-7H2,1H3,(H,21,22)
InChIKeyIXWUQPLWKJBFJG-UHFFFAOYSA-N
XLogP2.87
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-hydroxy-2-[(3-methoxy-4-propoxyphenyl)methylidene]-1-benzofuran-3-one
CID 54352699
(2Z)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-6-hydroxy-1-benzofuran-3-one
CID 17476607
2-[[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetic acid
CID 4837017
(2Z)-2-[(3,4-dimethylphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 47241499
2-[(5-bromo-2-methoxyphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 3689060
[4-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2-methoxyphenyl] N,N-dimethylcarbamate
CID 7243346
(2Z)-2-[(4-hexoxy-3-methoxyphenyl)methylidene]-5,6-dimethyl-1-benzofuran-3-one
CID 18823848
[2-methoxy-4-[(E)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] N,N-dimethylcarbamate
CID 98384918
2-[(4-hydroxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one
CID 578349
4-[(Z)-(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2-methoxy-6-nitrophenolate
CID 11984826
2-[(3,4-dimethoxyphenyl)methylidene]-6-[(2-methylphenyl)methoxy]-1-benzofuran-3-one
CID 5096301
[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 4311561

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2-methoxyphenoxy]propanoic acid?
The IUPAC name of 3-[4-[(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2-methoxyphenoxy]propanoic acid (CID 91944229) is 3-[4-[(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2-methoxyphenoxy]propanoic acid.
What is the SMILES notation for 3-[4-[(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2-methoxyphenoxy]propanoic acid?
The canonical SMILES for 3-[4-[(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2-methoxyphenoxy]propanoic acid is COc1cc(C=C2Oc3cc(O)ccc3C2=O)ccc1OCCC(=O)O.
What is the InChIKey of 3-[4-[(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2-methoxyphenoxy]propanoic acid?
The InChIKey is IXWUQPLWKJBFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O7/c1-24-16-8-11(2-5-14(16)25-7-6-18(21)22)9-17-19(23)13-4-3-12(20)10-15(13)26-17/h2-5,8-10,20H,6-7H2,1H3,(H,21,22).
What are the key properties of 3-[4-[(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2-methoxyphenoxy]propanoic acid?
3-[4-[(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2-methoxyphenoxy]propanoic acid has a molecular weight of 356.33 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2-methoxyphenoxy]propanoic acid is sourced from PubChem (CID 91944229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).