4-hexoxy-2-hydroxy-3-(4-hydroxyphenoxy)-2-(2-morpholin-4-yloxy-2-oxoethyl)-4-oxobutanoic acid

C22H31NO10 — CID 174462644

IUPAC4-hexoxy-2-hydroxy-3-(4-hydroxyphenoxy)-2-(2-morpholin-4-yloxy-2-oxoethyl)-4-oxobutanoic acid
SMILESCCCCCCOC(=O)C(Oc1ccc(O)cc1)C(O)(CC(=O)ON1CCOCC1)C(=O)O
InChIInChI=1S/C22H31NO10/c1-2-3-4-5-12-31-20(26)19(32-17-8-6-16(24)7-9-17)22(29,21(27)28)15-18(25)33-23-10-13-30-14-11-23/h6-9,19,24,29H,2-5,10-15H2,1H3,(H,27,28)
InChIKeyCLLKZOYBBVDRHC-UHFFFAOYSA-N
MW469.49 g/mol
LogP1.26
Rot. Bonds13

About 4-hexoxy-2-hydroxy-3-(4-hydroxyphenoxy)-2-(2-morpholin-4-yloxy-2-oxoethyl)-4-oxobutanoic acid

4-hexoxy-2-hydroxy-3-(4-hydroxyphenoxy)-2-(2-morpholin-4-yloxy-2-oxoethyl)-4-oxobutanoic acid (PubChem CID 174462644) has the molecular formula C22H31NO10 and a molecular weight of 469.49 g/mol. Its IUPAC name is 4-hexoxy-2-hydroxy-3-(4-hydroxyphenoxy)-2-(2-morpholin-4-yloxy-2-oxoethyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-hexoxy-2-hydroxy-3-(4-hydroxyphenoxy)-2-(2-morpholin-4-yloxy-2-oxoethyl)-4-oxobutanoic acid
PubChem CID174462644
Molecular FormulaC22H31NO10
Molecular Weight469.49 g/mol
Exact Mass469.19
IUPAC Name4-hexoxy-2-hydroxy-3-(4-hydroxyphenoxy)-2-(2-morpholin-4-yloxy-2-oxoethyl)-4-oxobutanoic acid
SMILESCCCCCCOC(=O)C(Oc1ccc(O)cc1)C(O)(CC(=O)ON1CCOCC1)C(=O)O
InChIInChI=1S/C22H31NO10/c1-2-3-4-5-12-31-20(26)19(32-17-8-6-16(24)7-9-17)22(29,21(27)28)15-18(25)33-23-10-13-30-14-11-23/h6-9,19,24,29H,2-5,10-15H2,1H3,(H,27,28)
InChIKeyCLLKZOYBBVDRHC-UHFFFAOYSA-N
XLogP1.26
TPSA152.06 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-hexoxy-2-hydroxy-3-(4-hydroxyphenoxy)-2-(2-morpholin-4-yloxy-2-oxoethyl)-4-oxobutanoic acid with MolForge

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Related Compounds

butane;1-O-heptyl 3-O-morpholin-4-yl propanedioate
CID 67683547
2-(2-decoxy-2-oxoethyl)-2-hydroxy-3-octoxycarbonyl-4-oxopentanoic acid
CID 87917391
nonyl 2-hydroxy-2-(4-hydroxyphenyl)acetate
CID 67727655
octyl (2S)-2-(6-hydroxynaphthalen-2-yl)propanoate
CID 177386829
tetradecyl 3-morpholin-4-ylpropanoate
CID 59204007
4-octadecoxyphenol
CID 22179059
hexadecane;4-hydroxybenzoic acid
CID 66671223
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354
2-(2-butoxy-2-oxoethyl)-4-decoxy-2-hydroxy-4-oxobutanoic acid
CID 150169432
4-(4-hexoxybutoxy)butyl 4-hydroxybenzoate
CID 54410325
undecyl 2-morpholin-4-yl-2-oxoacetate
CID 6422264
octyl 2-morpholin-4-yl-2-oxoacetate
CID 6422272

Frequently Asked Questions

What is the IUPAC name of 4-hexoxy-2-hydroxy-3-(4-hydroxyphenoxy)-2-(2-morpholin-4-yloxy-2-oxoethyl)-4-oxobutanoic acid?
The IUPAC name of 4-hexoxy-2-hydroxy-3-(4-hydroxyphenoxy)-2-(2-morpholin-4-yloxy-2-oxoethyl)-4-oxobutanoic acid (CID 174462644) is 4-hexoxy-2-hydroxy-3-(4-hydroxyphenoxy)-2-(2-morpholin-4-yloxy-2-oxoethyl)-4-oxobutanoic acid.
What is the SMILES notation for 4-hexoxy-2-hydroxy-3-(4-hydroxyphenoxy)-2-(2-morpholin-4-yloxy-2-oxoethyl)-4-oxobutanoic acid?
The canonical SMILES for 4-hexoxy-2-hydroxy-3-(4-hydroxyphenoxy)-2-(2-morpholin-4-yloxy-2-oxoethyl)-4-oxobutanoic acid is CCCCCCOC(=O)C(Oc1ccc(O)cc1)C(O)(CC(=O)ON1CCOCC1)C(=O)O.
What is the InChIKey of 4-hexoxy-2-hydroxy-3-(4-hydroxyphenoxy)-2-(2-morpholin-4-yloxy-2-oxoethyl)-4-oxobutanoic acid?
The InChIKey is CLLKZOYBBVDRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO10/c1-2-3-4-5-12-31-20(26)19(32-17-8-6-16(24)7-9-17)22(29,21(27)28)15-18(25)33-23-10-13-30-14-11-23/h6-9,19,24,29H,2-5,10-15H2,1H3,(H,27,28).
What are the key properties of 4-hexoxy-2-hydroxy-3-(4-hydroxyphenoxy)-2-(2-morpholin-4-yloxy-2-oxoethyl)-4-oxobutanoic acid?
4-hexoxy-2-hydroxy-3-(4-hydroxyphenoxy)-2-(2-morpholin-4-yloxy-2-oxoethyl)-4-oxobutanoic acid has a molecular weight of 469.49 g/mol, XLogP of 1.26, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexoxy-2-hydroxy-3-(4-hydroxyphenoxy)-2-(2-morpholin-4-yloxy-2-oxoethyl)-4-oxobutanoic acid is sourced from PubChem (CID 174462644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).