methyl 2-butoxy-5-[(1R)-2-[2-[4-(4-ethoxy-3-phenylanilino)phenyl]ethylamino]-1-hydroxyethyl]benzoate

C36H42N2O5 — CID 70951476

IUPACmethyl 2-butoxy-5-[(1R)-2-[2-[4-(4-ethoxy-3-phenylanilino)phenyl]ethylamino]-1-hydroxyethyl]benzoate
SMILESCCCCOc1ccc([C@@H](O)CNCCc2ccc(Nc3ccc(OCC)c(-c4ccccc4)c3)cc2)cc1C(=O)OC
InChIInChI=1S/C36H42N2O5/c1-4-6-22-43-35-18-14-28(23-32(35)36(40)41-3)33(39)25-37-21-20-26-12-15-29(16-13-26)38-30-17-19-34(42-5-2)31(24-30)27-10-8-7-9-11-27/h7-19,23-24,33,37-39H,4-6,20-22,25H2,1-3H3/t33-/m0/s1
InChIKeyDPSVYPMLEIJVGD-XIFFEERXSA-N
MW582.74 g/mol
LogP7.33
Rot. Bonds16

About methyl 2-butoxy-5-[(1R)-2-[2-[4-(4-ethoxy-3-phenylanilino)phenyl]ethylamino]-1-hydroxyethyl]benzoate

methyl 2-butoxy-5-[(1R)-2-[2-[4-(4-ethoxy-3-phenylanilino)phenyl]ethylamino]-1-hydroxyethyl]benzoate (PubChem CID 70951476) has the molecular formula C36H42N2O5 and a molecular weight of 582.74 g/mol. Its IUPAC name is methyl 2-butoxy-5-[(1R)-2-[2-[4-(4-ethoxy-3-phenylanilino)phenyl]ethylamino]-1-hydroxyethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-butoxy-5-[(1R)-2-[2-[4-(4-ethoxy-3-phenylanilino)phenyl]ethylamino]-1-hydroxyethyl]benzoate
PubChem CID70951476
Molecular FormulaC36H42N2O5
Molecular Weight582.74 g/mol
Exact Mass582.31
IUPAC Namemethyl 2-butoxy-5-[(1R)-2-[2-[4-(4-ethoxy-3-phenylanilino)phenyl]ethylamino]-1-hydroxyethyl]benzoate
SMILESCCCCOc1ccc([C@@H](O)CNCCc2ccc(Nc3ccc(OCC)c(-c4ccccc4)c3)cc2)cc1C(=O)OC
InChIInChI=1S/C36H42N2O5/c1-4-6-22-43-35-18-14-28(23-32(35)36(40)41-3)33(39)25-37-21-20-26-12-15-29(16-13-26)38-30-17-19-34(42-5-2)31(24-30)27-10-8-7-9-11-27/h7-19,23-24,33,37-39H,4-6,20-22,25H2,1-3H3/t33-/m0/s1
InChIKeyDPSVYPMLEIJVGD-XIFFEERXSA-N
XLogP7.33
TPSA89.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.74
LogP ≤ 57.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-butoxy-5-[(1R)-2-[2-[4-(4-ethoxy-3-phenylanilino)phenyl]ethylamino]-1-hydroxyethyl]benzoate with MolForge

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Related Compounds

4-[2-[2-[4-(4-ethoxy-3-phenylanilino)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 10289108
N-[2-butoxy-5-[(1R)-2-[2-[4-(4-ethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]phenyl]formamide
CID 89129743
N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-methyl-3-phenylanilino)phenyl]ethylamino]ethyl]phenyl]formamide
CID 59088095
2-methyl-4-(4-pentoxy-3-phenylphenyl)butanoic acid
CID 174337519
8-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-methoxy-3-phenylanilino)phenyl]ethylamino]ethyl]-1H-quinolin-2-one;hydrochloride
CID 11249914
5-[(1R)-2-[2-[4-[4-(2-amino-2-methylpropoxy)-3-phenylanilino]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
CID 90645347
methyl 2-hydroxy-5-[(1R)-1-hydroxy-2-[4-(4-phenylbutoxy)butylamino]ethyl]benzoate
CID 124854558
4-[2-[2-[4-(3,4-dimethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 59119423
4-[(1S)-1-hydroxy-2-[2-[3-methoxy-4-(3-phenylpropoxy)phenyl]ethylamino]ethyl]benzene-1,2-diol
CID 127046951
(1S)-1-(3,4-dimethylphenyl)-5-[4-(4-methyl-3-phenylanilino)phenyl]pentan-1-ol;methane
CID 159982898
2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(4-phenoxyanilino)phenyl]ethylamino]ethyl]phenol
CID 90644153
2-ethoxy-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-3-methylbenzoic acid;hydrochloride
CID 69102561

Frequently Asked Questions

What is the IUPAC name of methyl 2-butoxy-5-[(1R)-2-[2-[4-(4-ethoxy-3-phenylanilino)phenyl]ethylamino]-1-hydroxyethyl]benzoate?
The IUPAC name of methyl 2-butoxy-5-[(1R)-2-[2-[4-(4-ethoxy-3-phenylanilino)phenyl]ethylamino]-1-hydroxyethyl]benzoate (CID 70951476) is methyl 2-butoxy-5-[(1R)-2-[2-[4-(4-ethoxy-3-phenylanilino)phenyl]ethylamino]-1-hydroxyethyl]benzoate.
What is the SMILES notation for methyl 2-butoxy-5-[(1R)-2-[2-[4-(4-ethoxy-3-phenylanilino)phenyl]ethylamino]-1-hydroxyethyl]benzoate?
The canonical SMILES for methyl 2-butoxy-5-[(1R)-2-[2-[4-(4-ethoxy-3-phenylanilino)phenyl]ethylamino]-1-hydroxyethyl]benzoate is CCCCOc1ccc([C@@H](O)CNCCc2ccc(Nc3ccc(OCC)c(-c4ccccc4)c3)cc2)cc1C(=O)OC.
What is the InChIKey of methyl 2-butoxy-5-[(1R)-2-[2-[4-(4-ethoxy-3-phenylanilino)phenyl]ethylamino]-1-hydroxyethyl]benzoate?
The InChIKey is DPSVYPMLEIJVGD-XIFFEERXSA-N. The full InChI is InChI=1S/C36H42N2O5/c1-4-6-22-43-35-18-14-28(23-32(35)36(40)41-3)33(39)25-37-21-20-26-12-15-29(16-13-26)38-30-17-19-34(42-5-2)31(24-30)27-10-8-7-9-11-27/h7-19,23-24,33,37-39H,4-6,20-22,25H2,1-3H3/t33-/m0/s1.
What are the key properties of methyl 2-butoxy-5-[(1R)-2-[2-[4-(4-ethoxy-3-phenylanilino)phenyl]ethylamino]-1-hydroxyethyl]benzoate?
methyl 2-butoxy-5-[(1R)-2-[2-[4-(4-ethoxy-3-phenylanilino)phenyl]ethylamino]-1-hydroxyethyl]benzoate has a molecular weight of 582.74 g/mol, XLogP of 7.33, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-butoxy-5-[(1R)-2-[2-[4-(4-ethoxy-3-phenylanilino)phenyl]ethylamino]-1-hydroxyethyl]benzoate is sourced from PubChem (CID 70951476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).