2-[2-(2-hydroxyethoxy)ethyl]-1,3-dihydroisoindole-5-carboxylic acid

C13H17NO4 — CID 82163493

IUPAC2-[2-(2-hydroxyethoxy)ethyl]-1,3-dihydroisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CN(CCOCCO)C2
InChIInChI=1S/C13H17NO4/c15-4-6-18-5-3-14-8-11-2-1-10(13(16)17)7-12(11)9-14/h1-2,7,15H,3-6,8-9H2,(H,16,17)
InChIKeyGHBIJIIXWRQKTC-UHFFFAOYSA-N
MW251.28 g/mol
LogP0.71
Rot. Bonds6

About 2-[2-(2-hydroxyethoxy)ethyl]-1,3-dihydroisoindole-5-carboxylic acid

2-[2-(2-hydroxyethoxy)ethyl]-1,3-dihydroisoindole-5-carboxylic acid (PubChem CID 82163493) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-[2-(2-hydroxyethoxy)ethyl]-1,3-dihydroisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2-hydroxyethoxy)ethyl]-1,3-dihydroisoindole-5-carboxylic acid
PubChem CID82163493
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-[2-(2-hydroxyethoxy)ethyl]-1,3-dihydroisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CN(CCOCCO)C2
InChIInChI=1S/C13H17NO4/c15-4-6-18-5-3-14-8-11-2-1-10(13(16)17)7-12(11)9-14/h1-2,7,15H,3-6,8-9H2,(H,16,17)
InChIKeyGHBIJIIXWRQKTC-UHFFFAOYSA-N
XLogP0.71
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methoxypropyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 82163455
2-(2-carboxyethyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 82163503
1-[2-(2-hydroxyethoxy)ethyl]-2-oxo-3H-indole-5-carboxylic acid
CID 102711203
1-[2-(2-hydroxyethoxy)ethyl]-6-oxopyridine-3-carboxylic acid
CID 61071803
benzoic acid;2-(2-hydroxyethoxy)ethanol
CID 57375611
2-(2-ethoxyacetyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997130
1-[2-(2-hydroxyethoxy)ethyl]indole-6-carboxylic acid
CID 63748417
2-[2-(azetidin-1-yl)-2-oxoethyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 113363743
2-(2,3-dihydroxypropyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 82582338
5-(5-acetyl-1,3-dihydroisoindol-2-yl)pentanoic acid
CID 82164020
2-[2-[(2-methylpropan-2-yl)oxy]acetyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103997266
methyl 2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 82582407

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-hydroxyethoxy)ethyl]-1,3-dihydroisoindole-5-carboxylic acid?
The IUPAC name of 2-[2-(2-hydroxyethoxy)ethyl]-1,3-dihydroisoindole-5-carboxylic acid (CID 82163493) is 2-[2-(2-hydroxyethoxy)ethyl]-1,3-dihydroisoindole-5-carboxylic acid.
What is the SMILES notation for 2-[2-(2-hydroxyethoxy)ethyl]-1,3-dihydroisoindole-5-carboxylic acid?
The canonical SMILES for 2-[2-(2-hydroxyethoxy)ethyl]-1,3-dihydroisoindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)CN(CCOCCO)C2.
What is the InChIKey of 2-[2-(2-hydroxyethoxy)ethyl]-1,3-dihydroisoindole-5-carboxylic acid?
The InChIKey is GHBIJIIXWRQKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c15-4-6-18-5-3-14-8-11-2-1-10(13(16)17)7-12(11)9-14/h1-2,7,15H,3-6,8-9H2,(H,16,17).
What are the key properties of 2-[2-(2-hydroxyethoxy)ethyl]-1,3-dihydroisoindole-5-carboxylic acid?
2-[2-(2-hydroxyethoxy)ethyl]-1,3-dihydroisoindole-5-carboxylic acid has a molecular weight of 251.28 g/mol, XLogP of 0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-hydroxyethoxy)ethyl]-1,3-dihydroisoindole-5-carboxylic acid is sourced from PubChem (CID 82163493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).