(1R)-1-(3-chlorophenyl)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2R)-1-[4-[2-(2-phenylethoxy)ethoxy]phenyl]propan-2-yl]amino]ethanol

C35H39Cl2NO4 — CID 54457072

IUPAC(1R)-1-(3-chlorophenyl)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2R)-1-[4-[2-(2-phenylethoxy)ethoxy]phenyl]propan-2-yl]amino]ethanol
SMILESC[C@H](Cc1ccc(OCCOCCc2ccccc2)cc1)N(C[C@@H](O)c1cccc(Cl)c1)C[C@H](O)c1cccc(Cl)c1
InChIInChI=1S/C35H39Cl2NO4/c1-26(21-28-13-15-33(16-14-28)42-20-19-41-18-17-27-7-3-2-4-8-27)38(24-34(39)29-9-5-11-31(36)22-29)25-35(40)30-10-6-12-32(37)23-30/h2-16,22-23,26,34-35,39-40H,17-21,24-25H2,1H3/t26-,34-,35+/m1/s1
InChIKeyWYYKKMXMWLJASX-KHPVCELGSA-N
MW608.61 g/mol
LogP7.33
Rot. Bonds16

About (1R)-1-(3-chlorophenyl)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2R)-1-[4-[2-(2-phenylethoxy)ethoxy]phenyl]propan-2-yl]amino]ethanol

(1R)-1-(3-chlorophenyl)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2R)-1-[4-[2-(2-phenylethoxy)ethoxy]phenyl]propan-2-yl]amino]ethanol (PubChem CID 54457072) has the molecular formula C35H39Cl2NO4 and a molecular weight of 608.61 g/mol. Its IUPAC name is (1R)-1-(3-chlorophenyl)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2R)-1-[4-[2-(2-phenylethoxy)ethoxy]phenyl]propan-2-yl]amino]ethanol.

Molecular Properties

Compound Name(1R)-1-(3-chlorophenyl)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2R)-1-[4-[2-(2-phenylethoxy)ethoxy]phenyl]propan-2-yl]amino]ethanol
PubChem CID54457072
Molecular FormulaC35H39Cl2NO4
Molecular Weight608.61 g/mol
Exact Mass607.23
IUPAC Name(1R)-1-(3-chlorophenyl)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2R)-1-[4-[2-(2-phenylethoxy)ethoxy]phenyl]propan-2-yl]amino]ethanol
SMILESC[C@H](Cc1ccc(OCCOCCc2ccccc2)cc1)N(C[C@@H](O)c1cccc(Cl)c1)C[C@H](O)c1cccc(Cl)c1
InChIInChI=1S/C35H39Cl2NO4/c1-26(21-28-13-15-33(16-14-28)42-20-19-41-18-17-27-7-3-2-4-8-27)38(24-34(39)29-9-5-11-31(36)22-29)25-35(40)30-10-6-12-32(37)23-30/h2-16,22-23,26,34-35,39-40H,17-21,24-25H2,1H3/t26-,34-,35+/m1/s1
InChIKeyWYYKKMXMWLJASX-KHPVCELGSA-N
XLogP7.33
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.61
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(6-chloro-2-pyridinyl)-2-[[2-(6-chloro-2-pyridinyl)-2-hydroxyethyl]-[(2R)-1-[4-[2-(2-phenylethoxy)ethoxy]phenyl]propan-2-yl]amino]ethanol
CID 88514711
1-(3-chlorophenyl)-2-[1-[4-(2-ethoxyethoxy)phenyl]propan-2-yl-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]ethanol
CID 154369701
4-[(2R)-2-[bis[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenol
CID 18645339
methyl 2-[4-[2-[benzyl-[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetate;hydrochloride
CID 21276521
methyl 2-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-(2-hydroxyethyl)amino]propyl]phenoxy]acetate
CID 70381331
2-[4-[(2R)-2-[bis[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenoxy]-N-methylacetamide
CID 70494983
(1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[3-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]propoxy]phenyl]propan-2-yl]amino]ethanol;hydrochloride
CID 44522840
ethyl 2-[4-[(2R)-2-[bis[(2S)-2-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetate;hydrochloride
CID 70387768
1-(3-chlorophenyl)-2-[1-[4-[2-(2-sulfanylphenoxy)ethoxy]phenyl]propan-2-ylamino]ethanol
CID 70500681
methyl 2-[4-[1-[benzyl-[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propan-2-yl]phenoxy]acetate
CID 70482601
(1R)-2-[benzyl-[2-(4-bromophenyl)ethyl]amino]-1-(3-chlorophenyl)ethanol
CID 24822638
1-(3-chlorophenyl)-4-phenylbutan-1-ol
CID 55096467

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3-chlorophenyl)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2R)-1-[4-[2-(2-phenylethoxy)ethoxy]phenyl]propan-2-yl]amino]ethanol?
The IUPAC name of (1R)-1-(3-chlorophenyl)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2R)-1-[4-[2-(2-phenylethoxy)ethoxy]phenyl]propan-2-yl]amino]ethanol (CID 54457072) is (1R)-1-(3-chlorophenyl)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2R)-1-[4-[2-(2-phenylethoxy)ethoxy]phenyl]propan-2-yl]amino]ethanol.
What is the SMILES notation for (1R)-1-(3-chlorophenyl)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2R)-1-[4-[2-(2-phenylethoxy)ethoxy]phenyl]propan-2-yl]amino]ethanol?
The canonical SMILES for (1R)-1-(3-chlorophenyl)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2R)-1-[4-[2-(2-phenylethoxy)ethoxy]phenyl]propan-2-yl]amino]ethanol is C[C@H](Cc1ccc(OCCOCCc2ccccc2)cc1)N(C[C@@H](O)c1cccc(Cl)c1)C[C@H](O)c1cccc(Cl)c1.
What is the InChIKey of (1R)-1-(3-chlorophenyl)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2R)-1-[4-[2-(2-phenylethoxy)ethoxy]phenyl]propan-2-yl]amino]ethanol?
The InChIKey is WYYKKMXMWLJASX-KHPVCELGSA-N. The full InChI is InChI=1S/C35H39Cl2NO4/c1-26(21-28-13-15-33(16-14-28)42-20-19-41-18-17-27-7-3-2-4-8-27)38(24-34(39)29-9-5-11-31(36)22-29)25-35(40)30-10-6-12-32(37)23-30/h2-16,22-23,26,34-35,39-40H,17-21,24-25H2,1H3/t26-,34-,35+/m1/s1.
What are the key properties of (1R)-1-(3-chlorophenyl)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2R)-1-[4-[2-(2-phenylethoxy)ethoxy]phenyl]propan-2-yl]amino]ethanol?
(1R)-1-(3-chlorophenyl)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2R)-1-[4-[2-(2-phenylethoxy)ethoxy]phenyl]propan-2-yl]amino]ethanol has a molecular weight of 608.61 g/mol, XLogP of 7.33, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3-chlorophenyl)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2R)-1-[4-[2-(2-phenylethoxy)ethoxy]phenyl]propan-2-yl]amino]ethanol is sourced from PubChem (CID 54457072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).