2-[4-(3,4-dihydro-1H-isochromen-5-yl)phenoxy]propanoic acid

C18H18O4 — CID 167902090

IUPAC2-[4-(3,4-dihydro-1H-isochromen-5-yl)phenoxy]propanoic acid
SMILESCC(Oc1ccc(-c2cccc3c2CCOC3)cc1)C(=O)O
InChIInChI=1S/C18H18O4/c1-12(18(19)20)22-15-7-5-13(6-8-15)16-4-2-3-14-11-21-10-9-17(14)16/h2-8,12H,9-11H2,1H3,(H,19,20)
InChIKeyZRWDZBQOGLFILF-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.28
Rot. Bonds4

About 2-[4-(3,4-dihydro-1H-isochromen-5-yl)phenoxy]propanoic acid

2-[4-(3,4-dihydro-1H-isochromen-5-yl)phenoxy]propanoic acid (PubChem CID 167902090) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-[4-(3,4-dihydro-1H-isochromen-5-yl)phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-(3,4-dihydro-1H-isochromen-5-yl)phenoxy]propanoic acid
PubChem CID167902090
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name2-[4-(3,4-dihydro-1H-isochromen-5-yl)phenoxy]propanoic acid
SMILESCC(Oc1ccc(-c2cccc3c2CCOC3)cc1)C(=O)O
InChIInChI=1S/C18H18O4/c1-12(18(19)20)22-15-7-5-13(6-8-15)16-4-2-3-14-11-21-10-9-17(14)16/h2-8,12H,9-11H2,1H3,(H,19,20)
InChIKeyZRWDZBQOGLFILF-UHFFFAOYSA-N
XLogP3.28
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,4-dihydro-1H-isochromen-5-yl)pyridine;N,N-dimethylmethanamine
CID 142525785
2-phenoxypropanoic acid;hydrofluoride
CID 161153787
2-[4-(4-methylphenyl)phenoxy]propanoic acid
CID 16769111
2-[4-(3-oxo-1H-isoindol-2-yl)phenoxy]propanoic acid
CID 71339265
(2R)-2-[4-(carboxymethoxy)phenoxy]propanoic acid
CID 139082726
2-[4-(4-iodophenyl)phenoxy]propanoic acid
CID 16773911
2-(4-anilinophenoxy)propanoic acid
CID 43519559
2-[4-(1-methyl-2,3-dihydroindol-5-yl)phenoxy]propanoic acid
CID 82039411
sodium;hydride;2-phenoxypropanoic acid
CID 174562261
potassium;hydride;2-phenoxypropanoic acid
CID 174805355
4-(1,3,4,5-tetrahydro-2-benzoxepin-6-yl)pyridine
CID 137477388
(2S)-2-[4-(4-methylphenoxy)phenoxy]propanoic acid
CID 92960697

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dihydro-1H-isochromen-5-yl)phenoxy]propanoic acid?
The IUPAC name of 2-[4-(3,4-dihydro-1H-isochromen-5-yl)phenoxy]propanoic acid (CID 167902090) is 2-[4-(3,4-dihydro-1H-isochromen-5-yl)phenoxy]propanoic acid.
What is the SMILES notation for 2-[4-(3,4-dihydro-1H-isochromen-5-yl)phenoxy]propanoic acid?
The canonical SMILES for 2-[4-(3,4-dihydro-1H-isochromen-5-yl)phenoxy]propanoic acid is CC(Oc1ccc(-c2cccc3c2CCOC3)cc1)C(=O)O.
What is the InChIKey of 2-[4-(3,4-dihydro-1H-isochromen-5-yl)phenoxy]propanoic acid?
The InChIKey is ZRWDZBQOGLFILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c1-12(18(19)20)22-15-7-5-13(6-8-15)16-4-2-3-14-11-21-10-9-17(14)16/h2-8,12H,9-11H2,1H3,(H,19,20).
What are the key properties of 2-[4-(3,4-dihydro-1H-isochromen-5-yl)phenoxy]propanoic acid?
2-[4-(3,4-dihydro-1H-isochromen-5-yl)phenoxy]propanoic acid has a molecular weight of 298.34 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dihydro-1H-isochromen-5-yl)phenoxy]propanoic acid is sourced from PubChem (CID 167902090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).