2-[[2-methoxy-6-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-3-pyridinyl]methylamino]propane-1,3-diol

C25H28N2O3 — CID 138632573

IUPAC2-[[2-methoxy-6-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-3-pyridinyl]methylamino]propane-1,3-diol
SMILESCOc1nc(/C=C/c2cccc(-c3ccccc3)c2C)ccc1CNC(CO)CO
InChIInChI=1S/C25H28N2O3/c1-18-19(9-6-10-24(18)20-7-4-3-5-8-20)11-13-22-14-12-21(25(27-22)30-2)15-26-23(16-28)17-29/h3-14,23,26,28-29H,15-17H2,1-2H3/b13-11+
InChIKeyFFHGPGLEOXVICS-ACCUITESSA-N
MW404.51 g/mol
LogP3.68
Rot. Bonds9

About 2-[[2-methoxy-6-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-3-pyridinyl]methylamino]propane-1,3-diol

2-[[2-methoxy-6-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-3-pyridinyl]methylamino]propane-1,3-diol (PubChem CID 138632573) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is 2-[[2-methoxy-6-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-3-pyridinyl]methylamino]propane-1,3-diol.

Molecular Properties

Compound Name2-[[2-methoxy-6-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-3-pyridinyl]methylamino]propane-1,3-diol
PubChem CID138632573
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name2-[[2-methoxy-6-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-3-pyridinyl]methylamino]propane-1,3-diol
SMILESCOc1nc(/C=C/c2cccc(-c3ccccc3)c2C)ccc1CNC(CO)CO
InChIInChI=1S/C25H28N2O3/c1-18-19(9-6-10-24(18)20-7-4-3-5-8-20)11-13-22-14-12-21(25(27-22)30-2)15-26-23(16-28)17-29/h3-14,23,26,28-29H,15-17H2,1-2H3/b13-11+
InChIKeyFFHGPGLEOXVICS-ACCUITESSA-N
XLogP3.68
TPSA74.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-methoxy-6-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-3-pyridinyl]methylamino]propane-1,3-diol?
The IUPAC name of 2-[[2-methoxy-6-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-3-pyridinyl]methylamino]propane-1,3-diol (CID 138632573) is 2-[[2-methoxy-6-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-3-pyridinyl]methylamino]propane-1,3-diol.
What is the SMILES notation for 2-[[2-methoxy-6-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-3-pyridinyl]methylamino]propane-1,3-diol?
The canonical SMILES for 2-[[2-methoxy-6-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-3-pyridinyl]methylamino]propane-1,3-diol is COc1nc(/C=C/c2cccc(-c3ccccc3)c2C)ccc1CNC(CO)CO.
What is the InChIKey of 2-[[2-methoxy-6-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-3-pyridinyl]methylamino]propane-1,3-diol?
The InChIKey is FFHGPGLEOXVICS-ACCUITESSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-18-19(9-6-10-24(18)20-7-4-3-5-8-20)11-13-22-14-12-21(25(27-22)30-2)15-26-23(16-28)17-29/h3-14,23,26,28-29H,15-17H2,1-2H3/b13-11+.
What are the key properties of 2-[[2-methoxy-6-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-3-pyridinyl]methylamino]propane-1,3-diol?
2-[[2-methoxy-6-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-3-pyridinyl]methylamino]propane-1,3-diol has a molecular weight of 404.51 g/mol, XLogP of 3.68, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methoxy-6-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-3-pyridinyl]methylamino]propane-1,3-diol is sourced from PubChem (CID 138632573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).