2-hydroxy-2-[2-[4-(6-morpholin-4-ylhexoxy)phenoxy]-2-oxoethyl]butanedioic acid

C22H31NO9 — CID 69460853

IUPAC2-hydroxy-2-[2-[4-(6-morpholin-4-ylhexoxy)phenoxy]-2-oxoethyl]butanedioic acid
SMILESO=C(O)CC(O)(CC(=O)Oc1ccc(OCCCCCCN2CCOCC2)cc1)C(=O)O
InChIInChI=1S/C22H31NO9/c24-19(25)15-22(29,21(27)28)16-20(26)32-18-7-5-17(6-8-18)31-12-4-2-1-3-9-23-10-13-30-14-11-23/h5-8,29H,1-4,9-16H2,(H,24,25)(H,27,28)
InChIKeyVGOSSFQCTRTTKM-UHFFFAOYSA-N
MW453.49 g/mol
LogP1.54
Rot. Bonds14

About 2-hydroxy-2-[2-[4-(6-morpholin-4-ylhexoxy)phenoxy]-2-oxoethyl]butanedioic acid

2-hydroxy-2-[2-[4-(6-morpholin-4-ylhexoxy)phenoxy]-2-oxoethyl]butanedioic acid (PubChem CID 69460853) has the molecular formula C22H31NO9 and a molecular weight of 453.49 g/mol. Its IUPAC name is 2-hydroxy-2-[2-[4-(6-morpholin-4-ylhexoxy)phenoxy]-2-oxoethyl]butanedioic acid.

Molecular Properties

Compound Name2-hydroxy-2-[2-[4-(6-morpholin-4-ylhexoxy)phenoxy]-2-oxoethyl]butanedioic acid
PubChem CID69460853
Molecular FormulaC22H31NO9
Molecular Weight453.49 g/mol
Exact Mass453.20
IUPAC Name2-hydroxy-2-[2-[4-(6-morpholin-4-ylhexoxy)phenoxy]-2-oxoethyl]butanedioic acid
SMILESO=C(O)CC(O)(CC(=O)Oc1ccc(OCCCCCCN2CCOCC2)cc1)C(=O)O
InChIInChI=1S/C22H31NO9/c24-19(25)15-22(29,21(27)28)16-20(26)32-18-7-5-17(6-8-18)31-12-4-2-1-3-9-23-10-13-30-14-11-23/h5-8,29H,1-4,9-16H2,(H,24,25)(H,27,28)
InChIKeyVGOSSFQCTRTTKM-UHFFFAOYSA-N
XLogP1.54
TPSA142.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[7-[13-[7-[4-(4-carboxyphenoxy)carbonylphenoxy]heptyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]heptoxy]benzoyl]oxybenzoic acid
CID 102428299
2-[4-(3-morpholin-4-ylpropoxy)phenyl]acetic acid
CID 22241707
4-[6-(4-tert-butylphenoxy)hexyl]morpholine
CID 2238032
2-hydroxypropane-1,2,3-tricarboxylic acid;4-(4-methylphenyl)-1-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]piperidin-4-ol
CID 171671363
4-[3-(4-bromophenoxy)propyl]morpholine;oxalic acid
CID 2843796
phenyl 3-morpholin-4-ylpropanoate
CID 12036172
[4-(3-morpholin-4-ylpropoxy)phenyl]boronic acid
CID 67361956
3-[3-(1,4-oxazepan-4-yl)propoxy]benzoic acid
CID 63075111
4-[2-(4-methylphenoxy)ethyl]morpholine;oxalic acid
CID 44827969
4-[3-(4-methoxyphenoxy)propyl]morpholine
CID 2053845
4-[4-(3-morpholin-4-ylpropoxy)phenyl]oxane-4-carboxylic acid;hydrochloride
CID 68577604
4-(2-morpholin-4-ylethoxy)benzamide
CID 35813066

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[2-[4-(6-morpholin-4-ylhexoxy)phenoxy]-2-oxoethyl]butanedioic acid?
The IUPAC name of 2-hydroxy-2-[2-[4-(6-morpholin-4-ylhexoxy)phenoxy]-2-oxoethyl]butanedioic acid (CID 69460853) is 2-hydroxy-2-[2-[4-(6-morpholin-4-ylhexoxy)phenoxy]-2-oxoethyl]butanedioic acid.
What is the SMILES notation for 2-hydroxy-2-[2-[4-(6-morpholin-4-ylhexoxy)phenoxy]-2-oxoethyl]butanedioic acid?
The canonical SMILES for 2-hydroxy-2-[2-[4-(6-morpholin-4-ylhexoxy)phenoxy]-2-oxoethyl]butanedioic acid is O=C(O)CC(O)(CC(=O)Oc1ccc(OCCCCCCN2CCOCC2)cc1)C(=O)O.
What is the InChIKey of 2-hydroxy-2-[2-[4-(6-morpholin-4-ylhexoxy)phenoxy]-2-oxoethyl]butanedioic acid?
The InChIKey is VGOSSFQCTRTTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO9/c24-19(25)15-22(29,21(27)28)16-20(26)32-18-7-5-17(6-8-18)31-12-4-2-1-3-9-23-10-13-30-14-11-23/h5-8,29H,1-4,9-16H2,(H,24,25)(H,27,28).
What are the key properties of 2-hydroxy-2-[2-[4-(6-morpholin-4-ylhexoxy)phenoxy]-2-oxoethyl]butanedioic acid?
2-hydroxy-2-[2-[4-(6-morpholin-4-ylhexoxy)phenoxy]-2-oxoethyl]butanedioic acid has a molecular weight of 453.49 g/mol, XLogP of 1.54, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[2-[4-(6-morpholin-4-ylhexoxy)phenoxy]-2-oxoethyl]butanedioic acid is sourced from PubChem (CID 69460853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).