1-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]butan-1-ol

C51H49N5O5 — CID 66717854

IUPAC1-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]butan-1-ol
SMILESCOCc1cc(-c2nc(-c3cccc(CNC(C)CC(O)c4cccc(-c5noc(-c6ccc(-c7ccccc7C)c(COC)c6)n5)c4)c3)no2)ccc1-c1ccccc1C
InChIInChI=1S/C51H49N5O5/c1-32-12-6-8-18-43(32)45-22-20-39(27-41(45)30-58-4)50-53-48(55-60-50)37-16-10-14-35(25-37)29-52-34(3)24-47(57)36-15-11-17-38(26-36)49-54-51(61-56-49)40-21-23-46(42(28-40)31-59-5)44-19-9-7-13-33(44)2/h6-23,25-28,34,47,52,57H,24,29-31H2,1-5H3
InChIKeyYOYHJGIQQQSXHA-UHFFFAOYSA-N
MW811.98 g/mol
LogP10.97
Rot. Bonds16

About 1-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]butan-1-ol

1-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]butan-1-ol (PubChem CID 66717854) has the molecular formula C51H49N5O5 and a molecular weight of 811.98 g/mol. Its IUPAC name is 1-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]butan-1-ol.

Molecular Properties

Compound Name1-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]butan-1-ol
PubChem CID66717854
Molecular FormulaC51H49N5O5
Molecular Weight811.98 g/mol
Exact Mass811.37
IUPAC Name1-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]butan-1-ol
SMILESCOCc1cc(-c2nc(-c3cccc(CNC(C)CC(O)c4cccc(-c5noc(-c6ccc(-c7ccccc7C)c(COC)c6)n5)c4)c3)no2)ccc1-c1ccccc1C
InChIInChI=1S/C51H49N5O5/c1-32-12-6-8-18-43(32)45-22-20-39(27-41(45)30-58-4)50-53-48(55-60-50)37-16-10-14-35(25-37)29-52-34(3)24-47(57)36-15-11-17-38(26-36)49-54-51(61-56-49)40-21-23-46(42(28-40)31-59-5)44-19-9-7-13-33(44)2/h6-23,25-28,34,47,52,57H,24,29-31H2,1-5H3
InChIKeyYOYHJGIQQQSXHA-UHFFFAOYSA-N
XLogP10.97
TPSA128.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.98
LogP ≤ 510.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]butan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]butan-1-ol?
The IUPAC name of 1-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]butan-1-ol (CID 66717854) is 1-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]butan-1-ol.
What is the SMILES notation for 1-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]butan-1-ol?
The canonical SMILES for 1-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]butan-1-ol is COCc1cc(-c2nc(-c3cccc(CNC(C)CC(O)c4cccc(-c5noc(-c6ccc(-c7ccccc7C)c(COC)c6)n5)c4)c3)no2)ccc1-c1ccccc1C.
What is the InChIKey of 1-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]butan-1-ol?
The InChIKey is YOYHJGIQQQSXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H49N5O5/c1-32-12-6-8-18-43(32)45-22-20-39(27-41(45)30-58-4)50-53-48(55-60-50)37-16-10-14-35(25-37)29-52-34(3)24-47(57)36-15-11-17-38(26-36)49-54-51(61-56-49)40-21-23-46(42(28-40)31-59-5)44-19-9-7-13-33(44)2/h6-23,25-28,34,47,52,57H,24,29-31H2,1-5H3.
What are the key properties of 1-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]butan-1-ol?
1-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]butan-1-ol has a molecular weight of 811.98 g/mol, XLogP of 10.97, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]butan-1-ol is sourced from PubChem (CID 66717854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).