(1S)-2-[1-[2-[(2S)-2-hydroxy-2-phenylethoxy]naphthalen-1-yl]naphthalen-2-yl]oxy-1-phenylethanol

C36H30O4 — CID 11049683

IUPAC(1S)-2-[1-[2-[(2S)-2-hydroxy-2-phenylethoxy]naphthalen-1-yl]naphthalen-2-yl]oxy-1-phenylethanol
SMILESO[C@H](COc1ccc2ccccc2c1-c1c(OC[C@@H](O)c2ccccc2)ccc2ccccc12)c1ccccc1
InChIInChI=1S/C36H30O4/c37-31(27-13-3-1-4-14-27)23-39-33-21-19-25-11-7-9-17-29(25)35(33)36-30-18-10-8-12-26(30)20-22-34(36)40-24-32(38)28-15-5-2-6-16-28/h1-22,31-32,37-38H,23-24H2/t31-,32-/m1/s1
InChIKeyVBPAPRDWUNOXKL-ROJLCIKYSA-N
MW526.63 g/mol
LogP7.88
Rot. Bonds9

About (1S)-2-[1-[2-[(2S)-2-hydroxy-2-phenylethoxy]naphthalen-1-yl]naphthalen-2-yl]oxy-1-phenylethanol

(1S)-2-[1-[2-[(2S)-2-hydroxy-2-phenylethoxy]naphthalen-1-yl]naphthalen-2-yl]oxy-1-phenylethanol (PubChem CID 11049683) has the molecular formula C36H30O4 and a molecular weight of 526.63 g/mol. Its IUPAC name is (1S)-2-[1-[2-[(2S)-2-hydroxy-2-phenylethoxy]naphthalen-1-yl]naphthalen-2-yl]oxy-1-phenylethanol.

Molecular Properties

Compound Name(1S)-2-[1-[2-[(2S)-2-hydroxy-2-phenylethoxy]naphthalen-1-yl]naphthalen-2-yl]oxy-1-phenylethanol
PubChem CID11049683
Molecular FormulaC36H30O4
Molecular Weight526.63 g/mol
Exact Mass526.21
IUPAC Name(1S)-2-[1-[2-[(2S)-2-hydroxy-2-phenylethoxy]naphthalen-1-yl]naphthalen-2-yl]oxy-1-phenylethanol
SMILESO[C@H](COc1ccc2ccccc2c1-c1c(OC[C@@H](O)c2ccccc2)ccc2ccccc12)c1ccccc1
InChIInChI=1S/C36H30O4/c37-31(27-13-3-1-4-14-27)23-39-33-21-19-25-11-7-9-17-29(25)35(33)36-30-18-10-8-12-26(30)20-22-34(36)40-24-32(38)28-15-5-2-6-16-28/h1-22,31-32,37-38H,23-24H2/t31-,32-/m1/s1
InChIKeyVBPAPRDWUNOXKL-ROJLCIKYSA-N
XLogP7.88
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.63
LogP ≤ 57.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-[1-[2-[(2S)-2-hydroxy-2-phenylethoxy]naphthalen-1-yl]naphthalen-2-yl]oxy-1-phenylethanol?
The IUPAC name of (1S)-2-[1-[2-[(2S)-2-hydroxy-2-phenylethoxy]naphthalen-1-yl]naphthalen-2-yl]oxy-1-phenylethanol (CID 11049683) is (1S)-2-[1-[2-[(2S)-2-hydroxy-2-phenylethoxy]naphthalen-1-yl]naphthalen-2-yl]oxy-1-phenylethanol.
What is the SMILES notation for (1S)-2-[1-[2-[(2S)-2-hydroxy-2-phenylethoxy]naphthalen-1-yl]naphthalen-2-yl]oxy-1-phenylethanol?
The canonical SMILES for (1S)-2-[1-[2-[(2S)-2-hydroxy-2-phenylethoxy]naphthalen-1-yl]naphthalen-2-yl]oxy-1-phenylethanol is O[C@H](COc1ccc2ccccc2c1-c1c(OC[C@@H](O)c2ccccc2)ccc2ccccc12)c1ccccc1.
What is the InChIKey of (1S)-2-[1-[2-[(2S)-2-hydroxy-2-phenylethoxy]naphthalen-1-yl]naphthalen-2-yl]oxy-1-phenylethanol?
The InChIKey is VBPAPRDWUNOXKL-ROJLCIKYSA-N. The full InChI is InChI=1S/C36H30O4/c37-31(27-13-3-1-4-14-27)23-39-33-21-19-25-11-7-9-17-29(25)35(33)36-30-18-10-8-12-26(30)20-22-34(36)40-24-32(38)28-15-5-2-6-16-28/h1-22,31-32,37-38H,23-24H2/t31-,32-/m1/s1.
What are the key properties of (1S)-2-[1-[2-[(2S)-2-hydroxy-2-phenylethoxy]naphthalen-1-yl]naphthalen-2-yl]oxy-1-phenylethanol?
(1S)-2-[1-[2-[(2S)-2-hydroxy-2-phenylethoxy]naphthalen-1-yl]naphthalen-2-yl]oxy-1-phenylethanol has a molecular weight of 526.63 g/mol, XLogP of 7.88, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[1-[2-[(2S)-2-hydroxy-2-phenylethoxy]naphthalen-1-yl]naphthalen-2-yl]oxy-1-phenylethanol is sourced from PubChem (CID 11049683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).