(2S)-1-[2-[(2S)-2-hydroxy-3-[1-(naphthalen-2-ylmethyl)triazol-4-yl]propoxy]ethoxy]-3-(4-phenylphenyl)propan-2-ol

C33H35N3O4 — CID 90671868

IUPAC(2S)-1-[2-[(2S)-2-hydroxy-3-[1-(naphthalen-2-ylmethyl)triazol-4-yl]propoxy]ethoxy]-3-(4-phenylphenyl)propan-2-ol
SMILESO[C@H](COCCOC[C@@H](O)Cc1cn(Cc2ccc3ccccc3c2)nn1)Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C33H35N3O4/c37-32(19-25-10-13-29(14-11-25)27-6-2-1-3-7-27)23-39-16-17-40-24-33(38)20-31-22-36(35-34-31)21-26-12-15-28-8-4-5-9-30(28)18-26/h1-15,18,22,32-33,37-38H,16-17,19-21,23-24H2/t32-,33-/m0/s1
InChIKeyHQVCYNLHAOODCX-LQJZCPKCSA-N
MW537.66 g/mol
LogP4.69
Rot. Bonds14

About (2S)-1-[2-[(2S)-2-hydroxy-3-[1-(naphthalen-2-ylmethyl)triazol-4-yl]propoxy]ethoxy]-3-(4-phenylphenyl)propan-2-ol

(2S)-1-[2-[(2S)-2-hydroxy-3-[1-(naphthalen-2-ylmethyl)triazol-4-yl]propoxy]ethoxy]-3-(4-phenylphenyl)propan-2-ol (PubChem CID 90671868) has the molecular formula C33H35N3O4 and a molecular weight of 537.66 g/mol. Its IUPAC name is (2S)-1-[2-[(2S)-2-hydroxy-3-[1-(naphthalen-2-ylmethyl)triazol-4-yl]propoxy]ethoxy]-3-(4-phenylphenyl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[2-[(2S)-2-hydroxy-3-[1-(naphthalen-2-ylmethyl)triazol-4-yl]propoxy]ethoxy]-3-(4-phenylphenyl)propan-2-ol
PubChem CID90671868
Molecular FormulaC33H35N3O4
Molecular Weight537.66 g/mol
Exact Mass537.26
IUPAC Name(2S)-1-[2-[(2S)-2-hydroxy-3-[1-(naphthalen-2-ylmethyl)triazol-4-yl]propoxy]ethoxy]-3-(4-phenylphenyl)propan-2-ol
SMILESO[C@H](COCCOC[C@@H](O)Cc1cn(Cc2ccc3ccccc3c2)nn1)Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C33H35N3O4/c37-32(19-25-10-13-29(14-11-25)27-6-2-1-3-7-27)23-39-16-17-40-24-33(38)20-31-22-36(35-34-31)21-26-12-15-28-8-4-5-9-30(28)18-26/h1-15,18,22,32-33,37-38H,16-17,19-21,23-24H2/t32-,33-/m0/s1
InChIKeyHQVCYNLHAOODCX-LQJZCPKCSA-N
XLogP4.69
TPSA89.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.66
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(2S)-2-hydroxy-3-[1-(naphthalen-2-ylmethyl)triazol-4-yl]propoxy]ethoxy]-3-(4-phenylphenyl)propan-2-ol?
The IUPAC name of (2S)-1-[2-[(2S)-2-hydroxy-3-[1-(naphthalen-2-ylmethyl)triazol-4-yl]propoxy]ethoxy]-3-(4-phenylphenyl)propan-2-ol (CID 90671868) is (2S)-1-[2-[(2S)-2-hydroxy-3-[1-(naphthalen-2-ylmethyl)triazol-4-yl]propoxy]ethoxy]-3-(4-phenylphenyl)propan-2-ol.
What is the SMILES notation for (2S)-1-[2-[(2S)-2-hydroxy-3-[1-(naphthalen-2-ylmethyl)triazol-4-yl]propoxy]ethoxy]-3-(4-phenylphenyl)propan-2-ol?
The canonical SMILES for (2S)-1-[2-[(2S)-2-hydroxy-3-[1-(naphthalen-2-ylmethyl)triazol-4-yl]propoxy]ethoxy]-3-(4-phenylphenyl)propan-2-ol is O[C@H](COCCOC[C@@H](O)Cc1cn(Cc2ccc3ccccc3c2)nn1)Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (2S)-1-[2-[(2S)-2-hydroxy-3-[1-(naphthalen-2-ylmethyl)triazol-4-yl]propoxy]ethoxy]-3-(4-phenylphenyl)propan-2-ol?
The InChIKey is HQVCYNLHAOODCX-LQJZCPKCSA-N. The full InChI is InChI=1S/C33H35N3O4/c37-32(19-25-10-13-29(14-11-25)27-6-2-1-3-7-27)23-39-16-17-40-24-33(38)20-31-22-36(35-34-31)21-26-12-15-28-8-4-5-9-30(28)18-26/h1-15,18,22,32-33,37-38H,16-17,19-21,23-24H2/t32-,33-/m0/s1.
What are the key properties of (2S)-1-[2-[(2S)-2-hydroxy-3-[1-(naphthalen-2-ylmethyl)triazol-4-yl]propoxy]ethoxy]-3-(4-phenylphenyl)propan-2-ol?
(2S)-1-[2-[(2S)-2-hydroxy-3-[1-(naphthalen-2-ylmethyl)triazol-4-yl]propoxy]ethoxy]-3-(4-phenylphenyl)propan-2-ol has a molecular weight of 537.66 g/mol, XLogP of 4.69, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[(2S)-2-hydroxy-3-[1-(naphthalen-2-ylmethyl)triazol-4-yl]propoxy]ethoxy]-3-(4-phenylphenyl)propan-2-ol is sourced from PubChem (CID 90671868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).