2-[6-(3-phenoxypropoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C19H20O5 — CID 23111732

IUPAC2-[6-(3-phenoxypropoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESO=C(O)CC1COc2cc(OCCCOc3ccccc3)ccc21
InChIInChI=1S/C19H20O5/c20-19(21)11-14-13-24-18-12-16(7-8-17(14)18)23-10-4-9-22-15-5-2-1-3-6-15/h1-3,5-8,12,14H,4,9-11,13H2,(H,20,21)
InChIKeyKNBLXNQBQPYGTG-UHFFFAOYSA-N
MW328.36 g/mol
LogP3.49
Rot. Bonds8

About 2-[6-(3-phenoxypropoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[6-(3-phenoxypropoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 23111732) has the molecular formula C19H20O5 and a molecular weight of 328.36 g/mol. Its IUPAC name is 2-[6-(3-phenoxypropoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(3-phenoxypropoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID23111732
Molecular FormulaC19H20O5
Molecular Weight328.36 g/mol
Exact Mass328.13
IUPAC Name2-[6-(3-phenoxypropoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESO=C(O)CC1COc2cc(OCCCOc3ccccc3)ccc21
InChIInChI=1S/C19H20O5/c20-19(21)11-14-13-24-18-12-16(7-8-17(14)18)23-10-4-9-22-15-5-2-1-3-6-15/h1-3,5-8,12,14H,4,9-11,13H2,(H,20,21)
InChIKeyKNBLXNQBQPYGTG-UHFFFAOYSA-N
XLogP3.49
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-phenoxypropoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[6-(3-phenoxypropoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 23111732) is 2-[6-(3-phenoxypropoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[6-(3-phenoxypropoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[6-(3-phenoxypropoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid is O=C(O)CC1COc2cc(OCCCOc3ccccc3)ccc21.
What is the InChIKey of 2-[6-(3-phenoxypropoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is KNBLXNQBQPYGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O5/c20-19(21)11-14-13-24-18-12-16(7-8-17(14)18)23-10-4-9-22-15-5-2-1-3-6-15/h1-3,5-8,12,14H,4,9-11,13H2,(H,20,21).
What are the key properties of 2-[6-(3-phenoxypropoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[6-(3-phenoxypropoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 328.36 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-phenoxypropoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 23111732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).