(1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[6-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]hexoxy]phenyl]propan-2-yl]amino]ethanol;hydrochloride

C40H51Cl3N2O4 — CID 44522815

IUPAC(1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[6-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]hexoxy]phenyl]propan-2-yl]amino]ethanol;hydrochloride
SMILESC[C@H](Cc1ccc(OCCCCCCOc2ccc(C[C@@H](C)NC[C@H](O)c3cccc(Cl)c3)cc2)cc1)NC[C@H](O)c1cccc(Cl)c1.Cl
InChIInChI=1S/C40H50Cl2N2O4.ClH/c1-29(43-27-39(45)33-9-7-11-35(41)25-33)23-31-13-17-37(18-14-31)47-21-5-3-4-6-22-48-38-19-15-32(16-20-38)24-30(2)44-28-40(46)34-10-8-12-36(42)26-34;/h7-20,25-26,29-30,39-40,43-46H,3-6,21-24,27-28H2,1-2H3;1H/t29-,30-,39+,40+;/m1./s1
InChIKeyREDMQZPAAUREDW-XHUWPMLFSA-N
MW730.22 g/mol
LogP8.94
Rot. Bonds21

About (1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[6-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]hexoxy]phenyl]propan-2-yl]amino]ethanol;hydrochloride

(1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[6-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]hexoxy]phenyl]propan-2-yl]amino]ethanol;hydrochloride (PubChem CID 44522815) has the molecular formula C40H51Cl3N2O4 and a molecular weight of 730.22 g/mol. Its IUPAC name is (1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[6-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]hexoxy]phenyl]propan-2-yl]amino]ethanol;hydrochloride.

Molecular Properties

Compound Name(1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[6-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]hexoxy]phenyl]propan-2-yl]amino]ethanol;hydrochloride
PubChem CID44522815
Molecular FormulaC40H51Cl3N2O4
Molecular Weight730.22 g/mol
Exact Mass728.29
IUPAC Name(1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[6-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]hexoxy]phenyl]propan-2-yl]amino]ethanol;hydrochloride
SMILESC[C@H](Cc1ccc(OCCCCCCOc2ccc(C[C@@H](C)NC[C@H](O)c3cccc(Cl)c3)cc2)cc1)NC[C@H](O)c1cccc(Cl)c1.Cl
InChIInChI=1S/C40H50Cl2N2O4.ClH/c1-29(43-27-39(45)33-9-7-11-35(41)25-33)23-31-13-17-37(18-14-31)47-21-5-3-4-6-22-48-38-19-15-32(16-20-38)24-30(2)44-28-40(46)34-10-8-12-36(42)26-34;/h7-20,25-26,29-30,39-40,43-46H,3-6,21-24,27-28H2,1-2H3;1H/t29-,30-,39+,40+;/m1./s1
InChIKeyREDMQZPAAUREDW-XHUWPMLFSA-N
XLogP8.94
TPSA82.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.22
LogP ≤ 58.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[6-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]hexoxy]phenyl]propan-2-yl]amino]ethanol;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[6-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]hexoxy]phenyl]propan-2-yl]amino]ethanol;hydrochloride?
The IUPAC name of (1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[6-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]hexoxy]phenyl]propan-2-yl]amino]ethanol;hydrochloride (CID 44522815) is (1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[6-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]hexoxy]phenyl]propan-2-yl]amino]ethanol;hydrochloride.
What is the SMILES notation for (1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[6-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]hexoxy]phenyl]propan-2-yl]amino]ethanol;hydrochloride?
The canonical SMILES for (1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[6-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]hexoxy]phenyl]propan-2-yl]amino]ethanol;hydrochloride is C[C@H](Cc1ccc(OCCCCCCOc2ccc(C[C@@H](C)NC[C@H](O)c3cccc(Cl)c3)cc2)cc1)NC[C@H](O)c1cccc(Cl)c1.Cl.
What is the InChIKey of (1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[6-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]hexoxy]phenyl]propan-2-yl]amino]ethanol;hydrochloride?
The InChIKey is REDMQZPAAUREDW-XHUWPMLFSA-N. The full InChI is InChI=1S/C40H50Cl2N2O4.ClH/c1-29(43-27-39(45)33-9-7-11-35(41)25-33)23-31-13-17-37(18-14-31)47-21-5-3-4-6-22-48-38-19-15-32(16-20-38)24-30(2)44-28-40(46)34-10-8-12-36(42)26-34;/h7-20,25-26,29-30,39-40,43-46H,3-6,21-24,27-28H2,1-2H3;1H/t29-,30-,39+,40+;/m1./s1.
What are the key properties of (1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[6-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]hexoxy]phenyl]propan-2-yl]amino]ethanol;hydrochloride?
(1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[6-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]hexoxy]phenyl]propan-2-yl]amino]ethanol;hydrochloride has a molecular weight of 730.22 g/mol, XLogP of 8.94, 21 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[6-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]hexoxy]phenyl]propan-2-yl]amino]ethanol;hydrochloride is sourced from PubChem (CID 44522815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).