6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexyl 2-phenylacetate;oxalic acid

C25H33NO9 — CID 23352677

IUPAC6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexyl 2-phenylacetate;oxalic acid
SMILESO=C(Cc1ccccc1)OCCCCCCNCC(O)c1ccc(O)c(CO)c1.O=C(O)C(=O)O
InChIInChI=1S/C23H31NO5.C2H2O4/c25-17-20-15-19(10-11-21(20)26)22(27)16-24-12-6-1-2-7-13-29-23(28)14-18-8-4-3-5-9-18;3-1(4)2(5)6/h3-5,8-11,15,22,24-27H,1-2,6-7,12-14,16-17H2;(H,3,4)(H,5,6)
InChIKeyRNPYNRRYLASRNY-UHFFFAOYSA-N
MW491.54 g/mol
LogP2.01
Rot. Bonds13

About 6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexyl 2-phenylacetate;oxalic acid

6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexyl 2-phenylacetate;oxalic acid (PubChem CID 23352677) has the molecular formula C25H33NO9 and a molecular weight of 491.54 g/mol. Its IUPAC name is 6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexyl 2-phenylacetate;oxalic acid.

Molecular Properties

Compound Name6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexyl 2-phenylacetate;oxalic acid
PubChem CID23352677
Molecular FormulaC25H33NO9
Molecular Weight491.54 g/mol
Exact Mass491.22
IUPAC Name6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexyl 2-phenylacetate;oxalic acid
SMILESO=C(Cc1ccccc1)OCCCCCCNCC(O)c1ccc(O)c(CO)c1.O=C(O)C(=O)O
InChIInChI=1S/C23H31NO5.C2H2O4/c25-17-20-15-19(10-11-21(20)26)22(27)16-24-12-6-1-2-7-13-29-23(28)14-18-8-4-3-5-9-18;3-1(4)2(5)6/h3-5,8-11,15,22,24-27H,1-2,6-7,12-14,16-17H2;(H,3,4)(H,5,6)
InChIKeyRNPYNRRYLASRNY-UHFFFAOYSA-N
XLogP2.01
TPSA173.62 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.54
LogP ≤ 52.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentyl 2-(3-hydroxyphenyl)acetate
CID 23352578
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 5152
sodium;hydride;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 175593239
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;propanoic acid
CID 174982135
2-(hydroxymethyl)-4-[1-hydroxy-2-(3-phenylpropylamino)ethyl]phenol
CID 173131334
4-[1-hydroxy-2-(6-methoxyhexylamino)ethyl]-2-(hydroxymethyl)phenol
CID 20739121
1-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-3-phenylurea
CID 10152918
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;2-hydroxynaphthalene-1-carboxylic acid
CID 10145468
3-[6-[4-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butoxy]hexyl]benzenesulfonamide
CID 69199795
3-[2-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]ethoxymethyl]benzenesulfonamide
CID 66846313
[3-[5-[5-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentoxy]pentyl]phenyl]urea
CID 69446586
[3-[5-[5-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentoxy]pentyl]phenyl]urea
CID 69454272

Frequently Asked Questions

What is the IUPAC name of 6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexyl 2-phenylacetate;oxalic acid?
The IUPAC name of 6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexyl 2-phenylacetate;oxalic acid (CID 23352677) is 6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexyl 2-phenylacetate;oxalic acid.
What is the SMILES notation for 6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexyl 2-phenylacetate;oxalic acid?
The canonical SMILES for 6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexyl 2-phenylacetate;oxalic acid is O=C(Cc1ccccc1)OCCCCCCNCC(O)c1ccc(O)c(CO)c1.O=C(O)C(=O)O.
What is the InChIKey of 6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexyl 2-phenylacetate;oxalic acid?
The InChIKey is RNPYNRRYLASRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO5.C2H2O4/c25-17-20-15-19(10-11-21(20)26)22(27)16-24-12-6-1-2-7-13-29-23(28)14-18-8-4-3-5-9-18;3-1(4)2(5)6/h3-5,8-11,15,22,24-27H,1-2,6-7,12-14,16-17H2;(H,3,4)(H,5,6).
What are the key properties of 6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexyl 2-phenylacetate;oxalic acid?
6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexyl 2-phenylacetate;oxalic acid has a molecular weight of 491.54 g/mol, XLogP of 2.01, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexyl 2-phenylacetate;oxalic acid is sourced from PubChem (CID 23352677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).