(1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]butoxy]phenyl]propan-2-yl]amino]ethanol

C38H46Cl2N2O4 — CID 44522839

IUPAC(1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]butoxy]phenyl]propan-2-yl]amino]ethanol
SMILESC[C@H](Cc1ccc(OCCCCOc2ccc(C[C@@H](C)NC[C@H](O)c3cccc(Cl)c3)cc2)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIInChI=1S/C38H46Cl2N2O4/c1-27(41-25-37(43)31-7-5-9-33(39)23-31)21-29-11-15-35(16-12-29)45-19-3-4-20-46-36-17-13-30(14-18-36)22-28(2)42-26-38(44)32-8-6-10-34(40)24-32/h5-18,23-24,27-28,37-38,41-44H,3-4,19-22,25-26H2,1-2H3/t27-,28-,37+,38+/m1/s1
InChIKeyTVVWCIYCXPOUIJ-VVPILZOQSA-N
MW665.70 g/mol
LogP7.74
Rot. Bonds19

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

(1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]butoxy]phenyl]propan-2-yl]amino]ethanol (PubChem CID 44522839) has the molecular formula C38H46Cl2N2O4 and a molecular weight of 665.70 g/mol. Its IUPAC name is (1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]butoxy]phenyl]propan-2-yl]amino]ethanol.

Molecular Properties

Compound Name(1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]butoxy]phenyl]propan-2-yl]amino]ethanol
PubChem CID44522839
Molecular FormulaC38H46Cl2N2O4
Molecular Weight665.70 g/mol
Exact Mass664.28
IUPAC Name(1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]butoxy]phenyl]propan-2-yl]amino]ethanol
SMILESC[C@H](Cc1ccc(OCCCCOc2ccc(C[C@@H](C)NC[C@H](O)c3cccc(Cl)c3)cc2)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIInChI=1S/C38H46Cl2N2O4/c1-27(41-25-37(43)31-7-5-9-33(39)23-31)21-29-11-15-35(16-12-29)45-19-3-4-20-46-36-17-13-30(14-18-36)22-28(2)42-26-38(44)32-8-6-10-34(40)24-32/h5-18,23-24,27-28,37-38,41-44H,3-4,19-22,25-26H2,1-2H3/t27-,28-,37+,38+/m1/s1
InChIKeyTVVWCIYCXPOUIJ-VVPILZOQSA-N
XLogP7.74
TPSA82.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.70
LogP ≤ 57.74
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-[4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]butoxy]phenyl]propan-2-yl]amino]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]butoxy]phenyl]propan-2-yl]amino]ethanol?
The IUPAC name of (1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]butoxy]phenyl]propan-2-yl]amino]ethanol (CID 44522839) is (1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]butoxy]phenyl]propan-2-yl]amino]ethanol.
What is the SMILES notation for (1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]butoxy]phenyl]propan-2-yl]amino]ethanol?
The canonical SMILES for (1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]butoxy]phenyl]propan-2-yl]amino]ethanol is C[C@H](Cc1ccc(OCCCCOc2ccc(C[C@@H](C)NC[C@H](O)c3cccc(Cl)c3)cc2)cc1)NC[C@H](O)c1cccc(Cl)c1.
What is the InChIKey of (1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]butoxy]phenyl]propan-2-yl]amino]ethanol?
The InChIKey is TVVWCIYCXPOUIJ-VVPILZOQSA-N. The full InChI is InChI=1S/C38H46Cl2N2O4/c1-27(41-25-37(43)31-7-5-9-33(39)23-31)21-29-11-15-35(16-12-29)45-19-3-4-20-46-36-17-13-30(14-18-36)22-28(2)42-26-38(44)32-8-6-10-34(40)24-32/h5-18,23-24,27-28,37-38,41-44H,3-4,19-22,25-26H2,1-2H3/t27-,28-,37+,38+/m1/s1.
What are the key properties of (1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]butoxy]phenyl]propan-2-yl]amino]ethanol?
(1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]butoxy]phenyl]propan-2-yl]amino]ethanol has a molecular weight of 665.70 g/mol, XLogP of 7.74, 19 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-[4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]butoxy]phenyl]propan-2-yl]amino]ethanol is sourced from PubChem (CID 44522839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).