2-hydroxy-5-[(E)-(3-oxo-1-benzofuran-2-ylidene)methyl]benzoic acid

C16H10O5 — CID 6447057

IUPAC2-hydroxy-5-[(E)-(3-oxo-1-benzofuran-2-ylidene)methyl]benzoic acid
SMILESO=C(O)c1cc(/C=C2/Oc3ccccc3C2=O)ccc1O
InChIInChI=1S/C16H10O5/c17-12-6-5-9(7-11(12)16(19)20)8-14-15(18)10-3-1-2-4-13(10)21-14/h1-8,17H,(H,19,20)/b14-8+
InChIKeyDCEVWNFKHNVAEK-RIYZIHGNSA-N
MW282.25 g/mol
LogP2.71
Rot. Bonds2

About 2-hydroxy-5-[(E)-(3-oxo-1-benzofuran-2-ylidene)methyl]benzoic acid

2-hydroxy-5-[(E)-(3-oxo-1-benzofuran-2-ylidene)methyl]benzoic acid (PubChem CID 6447057) has the molecular formula C16H10O5 and a molecular weight of 282.25 g/mol. Its IUPAC name is 2-hydroxy-5-[(E)-(3-oxo-1-benzofuran-2-ylidene)methyl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[(E)-(3-oxo-1-benzofuran-2-ylidene)methyl]benzoic acid
PubChem CID6447057
Molecular FormulaC16H10O5
Molecular Weight282.25 g/mol
Exact Mass282.05
IUPAC Name2-hydroxy-5-[(E)-(3-oxo-1-benzofuran-2-ylidene)methyl]benzoic acid
SMILESO=C(O)c1cc(/C=C2/Oc3ccccc3C2=O)ccc1O
InChIInChI=1S/C16H10O5/c17-12-6-5-9(7-11(12)16(19)20)8-14-15(18)10-3-1-2-4-13(10)21-14/h1-8,17H,(H,19,20)/b14-8+
InChIKeyDCEVWNFKHNVAEK-RIYZIHGNSA-N
XLogP2.71
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[(E)-(3-oxo-1-benzofuran-2-ylidene)methyl]benzoic acid?
The IUPAC name of 2-hydroxy-5-[(E)-(3-oxo-1-benzofuran-2-ylidene)methyl]benzoic acid (CID 6447057) is 2-hydroxy-5-[(E)-(3-oxo-1-benzofuran-2-ylidene)methyl]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[(E)-(3-oxo-1-benzofuran-2-ylidene)methyl]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[(E)-(3-oxo-1-benzofuran-2-ylidene)methyl]benzoic acid is O=C(O)c1cc(/C=C2/Oc3ccccc3C2=O)ccc1O.
What is the InChIKey of 2-hydroxy-5-[(E)-(3-oxo-1-benzofuran-2-ylidene)methyl]benzoic acid?
The InChIKey is DCEVWNFKHNVAEK-RIYZIHGNSA-N. The full InChI is InChI=1S/C16H10O5/c17-12-6-5-9(7-11(12)16(19)20)8-14-15(18)10-3-1-2-4-13(10)21-14/h1-8,17H,(H,19,20)/b14-8+.
What are the key properties of 2-hydroxy-5-[(E)-(3-oxo-1-benzofuran-2-ylidene)methyl]benzoic acid?
2-hydroxy-5-[(E)-(3-oxo-1-benzofuran-2-ylidene)methyl]benzoic acid has a molecular weight of 282.25 g/mol, XLogP of 2.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[(E)-(3-oxo-1-benzofuran-2-ylidene)methyl]benzoic acid is sourced from PubChem (CID 6447057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).