(1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[5-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]pentoxy]phenyl]propan-2-yl]amino]ethanol;hydrochloride

C39H49Cl3N2O4 — CID 44522835

IUPAC(1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[5-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]pentoxy]phenyl]propan-2-yl]amino]ethanol;hydrochloride
SMILESC[C@H](Cc1ccc(OCCCCCOc2ccc(C[C@@H](C)NC[C@H](O)c3cccc(Cl)c3)cc2)cc1)NC[C@H](O)c1cccc(Cl)c1.Cl
InChIInChI=1S/C39H48Cl2N2O4.ClH/c1-28(42-26-38(44)32-8-6-10-34(40)24-32)22-30-12-16-36(17-13-30)46-20-4-3-5-21-47-37-18-14-31(15-19-37)23-29(2)43-27-39(45)33-9-7-11-35(41)25-33;/h6-19,24-25,28-29,38-39,42-45H,3-5,20-23,26-27H2,1-2H3;1H/t28-,29-,38+,39+;/m1./s1
InChIKeyBTEFVKHLWVQFBZ-WQYJWFMASA-N
MW716.19 g/mol
LogP8.55
Rot. Bonds20

About (1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[5-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]pentoxy]phenyl]propan-2-yl]amino]ethanol;hydrochloride

(1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[5-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]pentoxy]phenyl]propan-2-yl]amino]ethanol;hydrochloride (PubChem CID 44522835) has the molecular formula C39H49Cl3N2O4 and a molecular weight of 716.19 g/mol. Its IUPAC name is (1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[5-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]pentoxy]phenyl]propan-2-yl]amino]ethanol;hydrochloride.

Molecular Properties

Compound Name(1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[5-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]pentoxy]phenyl]propan-2-yl]amino]ethanol;hydrochloride
PubChem CID44522835
Molecular FormulaC39H49Cl3N2O4
Molecular Weight716.19 g/mol
Exact Mass714.28
IUPAC Name(1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[5-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]pentoxy]phenyl]propan-2-yl]amino]ethanol;hydrochloride
SMILESC[C@H](Cc1ccc(OCCCCCOc2ccc(C[C@@H](C)NC[C@H](O)c3cccc(Cl)c3)cc2)cc1)NC[C@H](O)c1cccc(Cl)c1.Cl
InChIInChI=1S/C39H48Cl2N2O4.ClH/c1-28(42-26-38(44)32-8-6-10-34(40)24-32)22-30-12-16-36(17-13-30)46-20-4-3-5-21-47-37-18-14-31(15-19-37)23-29(2)43-27-39(45)33-9-7-11-35(41)25-33;/h6-19,24-25,28-29,38-39,42-45H,3-5,20-23,26-27H2,1-2H3;1H/t28-,29-,38+,39+;/m1./s1
InChIKeyBTEFVKHLWVQFBZ-WQYJWFMASA-N
XLogP8.55
TPSA82.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.19
LogP ≤ 58.55
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-[5-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]pentoxy]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-[5-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]pentoxy]phenyl]propan-2-yl]amino]ethanol;hydrochloride?
The IUPAC name of (1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[5-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]pentoxy]phenyl]propan-2-yl]amino]ethanol;hydrochloride (CID 44522835) is (1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[5-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]pentoxy]phenyl]propan-2-yl]amino]ethanol;hydrochloride.
What is the SMILES notation for (1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[5-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]pentoxy]phenyl]propan-2-yl]amino]ethanol;hydrochloride?
The canonical SMILES for (1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[5-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]pentoxy]phenyl]propan-2-yl]amino]ethanol;hydrochloride is C[C@H](Cc1ccc(OCCCCCOc2ccc(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-[5-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]pentoxy]phenyl]propan-2-yl]amino]ethanol;hydrochloride?
The InChIKey is BTEFVKHLWVQFBZ-WQYJWFMASA-N. The full InChI is InChI=1S/C39H48Cl2N2O4.ClH/c1-28(42-26-38(44)32-8-6-10-34(40)24-32)22-30-12-16-36(17-13-30)46-20-4-3-5-21-47-37-18-14-31(15-19-37)23-29(2)43-27-39(45)33-9-7-11-35(41)25-33;/h6-19,24-25,28-29,38-39,42-45H,3-5,20-23,26-27H2,1-2H3;1H/t28-,29-,38+,39+;/m1./s1.
What are the key properties of (1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[5-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]pentoxy]phenyl]propan-2-yl]amino]ethanol;hydrochloride?
(1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[5-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]pentoxy]phenyl]propan-2-yl]amino]ethanol;hydrochloride has a molecular weight of 716.19 g/mol, XLogP of 8.55, 20 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-[5-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]pentoxy]phenyl]propan-2-yl]amino]ethanol;hydrochloride is sourced from PubChem (CID 44522835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).