2-[4-[(3S)-5-hydroxy-2-oxo-3H-1-benzofuran-3-yl]phenoxy]acetic acid

C16H12O6 — CID 99637745

IUPAC2-[4-[(3S)-5-hydroxy-2-oxo-3H-1-benzofuran-3-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc([C@@H]2C(=O)Oc3ccc(O)cc32)cc1
InChIInChI=1S/C16H12O6/c17-10-3-6-13-12(7-10)15(16(20)22-13)9-1-4-11(5-2-9)21-8-14(18)19/h1-7,15,17H,8H2,(H,18,19)/t15-/m0/s1
InChIKeyNBBYFOPVKOJDOH-HNNXBMFYSA-N
MW300.27 g/mol
LogP1.91
Rot. Bonds4

About 2-[4-[(3S)-5-hydroxy-2-oxo-3H-1-benzofuran-3-yl]phenoxy]acetic acid

2-[4-[(3S)-5-hydroxy-2-oxo-3H-1-benzofuran-3-yl]phenoxy]acetic acid (PubChem CID 99637745) has the molecular formula C16H12O6 and a molecular weight of 300.27 g/mol. Its IUPAC name is 2-[4-[(3S)-5-hydroxy-2-oxo-3H-1-benzofuran-3-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(3S)-5-hydroxy-2-oxo-3H-1-benzofuran-3-yl]phenoxy]acetic acid
PubChem CID99637745
Molecular FormulaC16H12O6
Molecular Weight300.27 g/mol
Exact Mass300.06
IUPAC Name2-[4-[(3S)-5-hydroxy-2-oxo-3H-1-benzofuran-3-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc([C@@H]2C(=O)Oc3ccc(O)cc32)cc1
InChIInChI=1S/C16H12O6/c17-10-3-6-13-12(7-10)15(16(20)22-13)9-1-4-11(5-2-9)21-8-14(18)19/h1-7,15,17H,8H2,(H,18,19)/t15-/m0/s1
InChIKeyNBBYFOPVKOJDOH-HNNXBMFYSA-N
XLogP1.91
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S)-5-hydroxy-2-oxo-3H-1-benzofuran-3-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(3S)-5-hydroxy-2-oxo-3H-1-benzofuran-3-yl]phenoxy]acetic acid (CID 99637745) is 2-[4-[(3S)-5-hydroxy-2-oxo-3H-1-benzofuran-3-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(3S)-5-hydroxy-2-oxo-3H-1-benzofuran-3-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(3S)-5-hydroxy-2-oxo-3H-1-benzofuran-3-yl]phenoxy]acetic acid is O=C(O)COc1ccc([C@@H]2C(=O)Oc3ccc(O)cc32)cc1.
What is the InChIKey of 2-[4-[(3S)-5-hydroxy-2-oxo-3H-1-benzofuran-3-yl]phenoxy]acetic acid?
The InChIKey is NBBYFOPVKOJDOH-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H12O6/c17-10-3-6-13-12(7-10)15(16(20)22-13)9-1-4-11(5-2-9)21-8-14(18)19/h1-7,15,17H,8H2,(H,18,19)/t15-/m0/s1.
What are the key properties of 2-[4-[(3S)-5-hydroxy-2-oxo-3H-1-benzofuran-3-yl]phenoxy]acetic acid?
2-[4-[(3S)-5-hydroxy-2-oxo-3H-1-benzofuran-3-yl]phenoxy]acetic acid has a molecular weight of 300.27 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3S)-5-hydroxy-2-oxo-3H-1-benzofuran-3-yl]phenoxy]acetic acid is sourced from PubChem (CID 99637745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).