methyl 2-hydroxy-5-[(1R)-1-hydroxy-2-[4-(4-phenylbutoxy)butylamino]ethyl]benzoate

C24H33NO5 — CID 124854558

IUPACmethyl 2-hydroxy-5-[(1R)-1-hydroxy-2-[4-(4-phenylbutoxy)butylamino]ethyl]benzoate
SMILESCOC(=O)c1cc([C@@H](O)CNCCCCOCCCCc2ccccc2)ccc1O
InChIInChI=1S/C24H33NO5/c1-29-24(28)21-17-20(12-13-22(21)26)23(27)18-25-14-6-8-16-30-15-7-5-11-19-9-3-2-4-10-19/h2-4,9-10,12-13,17,23,25-27H,5-8,11,14-16,18H2,1H3/t23-/m0/s1
InChIKeyXNQFGFHIRNIWSZ-QHCPKHFHSA-N
MW415.53 g/mol
LogP3.62
Rot. Bonds14

About methyl 2-hydroxy-5-[(1R)-1-hydroxy-2-[4-(4-phenylbutoxy)butylamino]ethyl]benzoate

methyl 2-hydroxy-5-[(1R)-1-hydroxy-2-[4-(4-phenylbutoxy)butylamino]ethyl]benzoate (PubChem CID 124854558) has the molecular formula C24H33NO5 and a molecular weight of 415.53 g/mol. Its IUPAC name is methyl 2-hydroxy-5-[(1R)-1-hydroxy-2-[4-(4-phenylbutoxy)butylamino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-5-[(1R)-1-hydroxy-2-[4-(4-phenylbutoxy)butylamino]ethyl]benzoate
PubChem CID124854558
Molecular FormulaC24H33NO5
Molecular Weight415.53 g/mol
Exact Mass415.24
IUPAC Namemethyl 2-hydroxy-5-[(1R)-1-hydroxy-2-[4-(4-phenylbutoxy)butylamino]ethyl]benzoate
SMILESCOC(=O)c1cc([C@@H](O)CNCCCCOCCCCc2ccccc2)ccc1O
InChIInChI=1S/C24H33NO5/c1-29-24(28)21-17-20(12-13-22(21)26)23(27)18-25-14-6-8-16-30-15-7-5-11-19-9-3-2-4-10-19/h2-4,9-10,12-13,17,23,25-27H,5-8,11,14-16,18H2,1H3/t23-/m0/s1
InChIKeyXNQFGFHIRNIWSZ-QHCPKHFHSA-N
XLogP3.62
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;propanoic acid
CID 174982135
1-(3-ethylphenyl)-2-[6-(4-phenylbutoxy)hexylamino]ethanol
CID 144984988
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 5152
4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-(nitrosomethyl)phenol
CID 135255316
sodium;hydride;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 175593239
bis(2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol);1-hydroxynaphthalene-2-carboxylic acid
CID 130302088
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;2-hydroxynaphthalene-1-carboxylic acid
CID 10145468
2-(hydroxymethyl)-4-[1-hydroxy-2-[methyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]phenol;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 160924403
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;2-methylnaphthalen-1-ol
CID 123745405
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]phenyl] 1-hydroxynaphthalene-2-carboxylate
CID 75412131
methyl 4-[3-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]benzoate
CID 67933221

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-5-[(1R)-1-hydroxy-2-[4-(4-phenylbutoxy)butylamino]ethyl]benzoate?
The IUPAC name of methyl 2-hydroxy-5-[(1R)-1-hydroxy-2-[4-(4-phenylbutoxy)butylamino]ethyl]benzoate (CID 124854558) is methyl 2-hydroxy-5-[(1R)-1-hydroxy-2-[4-(4-phenylbutoxy)butylamino]ethyl]benzoate.
What is the SMILES notation for methyl 2-hydroxy-5-[(1R)-1-hydroxy-2-[4-(4-phenylbutoxy)butylamino]ethyl]benzoate?
The canonical SMILES for methyl 2-hydroxy-5-[(1R)-1-hydroxy-2-[4-(4-phenylbutoxy)butylamino]ethyl]benzoate is COC(=O)c1cc([C@@H](O)CNCCCCOCCCCc2ccccc2)ccc1O.
What is the InChIKey of methyl 2-hydroxy-5-[(1R)-1-hydroxy-2-[4-(4-phenylbutoxy)butylamino]ethyl]benzoate?
The InChIKey is XNQFGFHIRNIWSZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H33NO5/c1-29-24(28)21-17-20(12-13-22(21)26)23(27)18-25-14-6-8-16-30-15-7-5-11-19-9-3-2-4-10-19/h2-4,9-10,12-13,17,23,25-27H,5-8,11,14-16,18H2,1H3/t23-/m0/s1.
What are the key properties of methyl 2-hydroxy-5-[(1R)-1-hydroxy-2-[4-(4-phenylbutoxy)butylamino]ethyl]benzoate?
methyl 2-hydroxy-5-[(1R)-1-hydroxy-2-[4-(4-phenylbutoxy)butylamino]ethyl]benzoate has a molecular weight of 415.53 g/mol, XLogP of 3.62, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-5-[(1R)-1-hydroxy-2-[4-(4-phenylbutoxy)butylamino]ethyl]benzoate is sourced from PubChem (CID 124854558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).