2-[2-(carboxymethoxy)phenoxy]acetic acid;4-pyridin-4-ylpyridine;hydrate

C20H20N2O7 — CID 139078769

IUPAC2-[2-(carboxymethoxy)phenoxy]acetic acid;4-pyridin-4-ylpyridine;hydrate
SMILESO.O=C(O)COc1ccccc1OCC(=O)O.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/C10H8N2.C10H10O6.H2O/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;11-9(12)5-15-7-3-1-2-4-8(7)16-6-10(13)14;/h1-8H;1-4H,5-6H2,(H,11,12)(H,13,14);1H2
InChIKeySOKKTQMNJTUQQD-UHFFFAOYSA-N
MW400.39 g/mol
LogP1.93
Rot. Bonds7

About 2-[2-(carboxymethoxy)phenoxy]acetic acid;4-pyridin-4-ylpyridine;hydrate

2-[2-(carboxymethoxy)phenoxy]acetic acid;4-pyridin-4-ylpyridine;hydrate (PubChem CID 139078769) has the molecular formula C20H20N2O7 and a molecular weight of 400.39 g/mol. Its IUPAC name is 2-[2-(carboxymethoxy)phenoxy]acetic acid;4-pyridin-4-ylpyridine;hydrate.

Molecular Properties

Compound Name2-[2-(carboxymethoxy)phenoxy]acetic acid;4-pyridin-4-ylpyridine;hydrate
PubChem CID139078769
Molecular FormulaC20H20N2O7
Molecular Weight400.39 g/mol
Exact Mass400.13
IUPAC Name2-[2-(carboxymethoxy)phenoxy]acetic acid;4-pyridin-4-ylpyridine;hydrate
SMILESO.O=C(O)COc1ccccc1OCC(=O)O.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/C10H8N2.C10H10O6.H2O/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;11-9(12)5-15-7-3-1-2-4-8(7)16-6-10(13)14;/h1-8H;1-4H,5-6H2,(H,11,12)(H,13,14);1H2
InChIKeySOKKTQMNJTUQQD-UHFFFAOYSA-N
XLogP1.93
TPSA150.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Ono 1301
CID 6536812
4-[(R)-2-(3-cyclopentyloxy-4-methoxy-phenyl)-2-pyridin-4-yl-ethyl]-pyridine
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N-[(3,4-dimethoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)ethanamine;oxalic acid
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2-(4-Methylphenoxy)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone;oxalic acid
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2-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)ethanamine;oxalic acid
CID 11834438
1-(4-Pyridin-4-ylmethyl-piperazin-1-yl)-2-m-tolyloxy-ethanone
CID 11948891
2-(3-Methylphenoxy)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone;oxalic acid
CID 16192646
2-(2-Methoxy-4-(1-(pyridin-3-yl)pentyl)phenoxy)pyridine
CID 25179284
N'-[(2-phenoxyacetyl)oxy]-3-pyridinecarboximidamide
CID 5348016
N'-[(2-phenoxyacetyl)oxy]pyridine-4-carboximidamide
CID 6285070
US10023519, Example 25
CID 130365601

Frequently Asked Questions

What is the IUPAC name of 2-[2-(carboxymethoxy)phenoxy]acetic acid;4-pyridin-4-ylpyridine;hydrate?
The IUPAC name of 2-[2-(carboxymethoxy)phenoxy]acetic acid;4-pyridin-4-ylpyridine;hydrate (CID 139078769) is 2-[2-(carboxymethoxy)phenoxy]acetic acid;4-pyridin-4-ylpyridine;hydrate.
What is the SMILES notation for 2-[2-(carboxymethoxy)phenoxy]acetic acid;4-pyridin-4-ylpyridine;hydrate?
The canonical SMILES for 2-[2-(carboxymethoxy)phenoxy]acetic acid;4-pyridin-4-ylpyridine;hydrate is O.O=C(O)COc1ccccc1OCC(=O)O.c1cc(-c2ccncc2)ccn1.
What is the InChIKey of 2-[2-(carboxymethoxy)phenoxy]acetic acid;4-pyridin-4-ylpyridine;hydrate?
The InChIKey is SOKKTQMNJTUQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2.C10H10O6.H2O/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;11-9(12)5-15-7-3-1-2-4-8(7)16-6-10(13)14;/h1-8H;1-4H,5-6H2,(H,11,12)(H,13,14);1H2.
What are the key properties of 2-[2-(carboxymethoxy)phenoxy]acetic acid;4-pyridin-4-ylpyridine;hydrate?
2-[2-(carboxymethoxy)phenoxy]acetic acid;4-pyridin-4-ylpyridine;hydrate has a molecular weight of 400.39 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(carboxymethoxy)phenoxy]acetic acid;4-pyridin-4-ylpyridine;hydrate is sourced from PubChem (CID 139078769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).