[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol;N-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]propan-2-amine

C51H51N5O5 — CID 66717853

IUPAC[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol;N-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]propan-2-amine
SMILESCOCc1cc(-c2nc(-c3cccc(CNC(C)C)c3)no2)ccc1-c1ccccc1C.COCc1cc(-c2nc(-c3cccc(CO)c3)no2)ccc1-c1ccccc1C
InChIInChI=1S/C27H29N3O2.C24H22N2O3/c1-18(2)28-16-20-9-7-10-21(14-20)26-29-27(32-30-26)22-12-13-25(23(15-22)17-31-4)24-11-6-5-8-19(24)3;1-16-6-3-4-9-21(16)22-11-10-19(13-20(22)15-28-2)24-25-23(26-29-24)18-8-5-7-17(12-18)14-27/h5-15,18,28H,16-17H2,1-4H3;3-13,27H,14-15H2,1-2H3
InChIKeyGXWHQZTUOWMSDG-UHFFFAOYSA-N
MW814.00 g/mol
LogP11.04
Rot. Bonds14

About [3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol;N-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]propan-2-amine

[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol;N-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]propan-2-amine (PubChem CID 66717853) has the molecular formula C51H51N5O5 and a molecular weight of 814.00 g/mol. Its IUPAC name is [3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol;N-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]propan-2-amine.

Molecular Properties

Compound Name[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol;N-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]propan-2-amine
PubChem CID66717853
Molecular FormulaC51H51N5O5
Molecular Weight814.00 g/mol
Exact Mass813.39
IUPAC Name[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol;N-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]propan-2-amine
SMILESCOCc1cc(-c2nc(-c3cccc(CNC(C)C)c3)no2)ccc1-c1ccccc1C.COCc1cc(-c2nc(-c3cccc(CO)c3)no2)ccc1-c1ccccc1C
InChIInChI=1S/C27H29N3O2.C24H22N2O3/c1-18(2)28-16-20-9-7-10-21(14-20)26-29-27(32-30-26)22-12-13-25(23(15-22)17-31-4)24-11-6-5-8-19(24)3;1-16-6-3-4-9-21(16)22-11-10-19(13-20(22)15-28-2)24-25-23(26-29-24)18-8-5-7-17(12-18)14-27/h5-15,18,28H,16-17H2,1-4H3;3-13,27H,14-15H2,1-2H3
InChIKeyGXWHQZTUOWMSDG-UHFFFAOYSA-N
XLogP11.04
TPSA128.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.00
LogP ≤ 511.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol;N-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]propan-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol;N-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]propan-2-amine?
The IUPAC name of [3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol;N-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]propan-2-amine (CID 66717853) is [3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol;N-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]propan-2-amine.
What is the SMILES notation for [3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol;N-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]propan-2-amine?
The canonical SMILES for [3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol;N-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]propan-2-amine is COCc1cc(-c2nc(-c3cccc(CNC(C)C)c3)no2)ccc1-c1ccccc1C.COCc1cc(-c2nc(-c3cccc(CO)c3)no2)ccc1-c1ccccc1C.
What is the InChIKey of [3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol;N-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]propan-2-amine?
The InChIKey is GXWHQZTUOWMSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2.C24H22N2O3/c1-18(2)28-16-20-9-7-10-21(14-20)26-29-27(32-30-26)22-12-13-25(23(15-22)17-31-4)24-11-6-5-8-19(24)3;1-16-6-3-4-9-21(16)22-11-10-19(13-20(22)15-28-2)24-25-23(26-29-24)18-8-5-7-17(12-18)14-27/h5-15,18,28H,16-17H2,1-4H3;3-13,27H,14-15H2,1-2H3.
What are the key properties of [3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol;N-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]propan-2-amine?
[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol;N-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]propan-2-amine has a molecular weight of 814.00 g/mol, XLogP of 11.04, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol;N-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]propan-2-amine is sourced from PubChem (CID 66717853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).