2-[4-(1-oxo-3,4-dihydroisochromen-3-yl)phenoxy]acetic acid

C17H14O5 — CID 91927950

IUPAC2-[4-(1-oxo-3,4-dihydroisochromen-3-yl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C2Cc3ccccc3C(=O)O2)cc1
InChIInChI=1S/C17H14O5/c18-16(19)10-21-13-7-5-11(6-8-13)15-9-12-3-1-2-4-14(12)17(20)22-15/h1-8,15H,9-10H2,(H,18,19)
InChIKeyXYRMADUZDOTOKD-UHFFFAOYSA-N
MW298.29 g/mol
LogP2.60
Rot. Bonds4

About 2-[4-(1-oxo-3,4-dihydroisochromen-3-yl)phenoxy]acetic acid

2-[4-(1-oxo-3,4-dihydroisochromen-3-yl)phenoxy]acetic acid (PubChem CID 91927950) has the molecular formula C17H14O5 and a molecular weight of 298.29 g/mol. Its IUPAC name is 2-[4-(1-oxo-3,4-dihydroisochromen-3-yl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(1-oxo-3,4-dihydroisochromen-3-yl)phenoxy]acetic acid
PubChem CID91927950
Molecular FormulaC17H14O5
Molecular Weight298.29 g/mol
Exact Mass298.08
IUPAC Name2-[4-(1-oxo-3,4-dihydroisochromen-3-yl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C2Cc3ccccc3C(=O)O2)cc1
InChIInChI=1S/C17H14O5/c18-16(19)10-21-13-7-5-11(6-8-13)15-9-12-3-1-2-4-14(12)17(20)22-15/h1-8,15H,9-10H2,(H,18,19)
InChIKeyXYRMADUZDOTOKD-UHFFFAOYSA-N
XLogP2.60
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-oxo-3,4-dihydroisochromen-3-yl)phenoxy]acetic acid?
The IUPAC name of 2-[4-(1-oxo-3,4-dihydroisochromen-3-yl)phenoxy]acetic acid (CID 91927950) is 2-[4-(1-oxo-3,4-dihydroisochromen-3-yl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-(1-oxo-3,4-dihydroisochromen-3-yl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-(1-oxo-3,4-dihydroisochromen-3-yl)phenoxy]acetic acid is O=C(O)COc1ccc(C2Cc3ccccc3C(=O)O2)cc1.
What is the InChIKey of 2-[4-(1-oxo-3,4-dihydroisochromen-3-yl)phenoxy]acetic acid?
The InChIKey is XYRMADUZDOTOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O5/c18-16(19)10-21-13-7-5-11(6-8-13)15-9-12-3-1-2-4-14(12)17(20)22-15/h1-8,15H,9-10H2,(H,18,19).
What are the key properties of 2-[4-(1-oxo-3,4-dihydroisochromen-3-yl)phenoxy]acetic acid?
2-[4-(1-oxo-3,4-dihydroisochromen-3-yl)phenoxy]acetic acid has a molecular weight of 298.29 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-oxo-3,4-dihydroisochromen-3-yl)phenoxy]acetic acid is sourced from PubChem (CID 91927950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).