4-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]butane-1,2-diol

C27H28N2O4 — CID 58066205

IUPAC4-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]butane-1,2-diol
SMILESCOCc1cc(-c2nc(-c3cccc(CCC(O)CO)c3)no2)ccc1-c1ccccc1C
InChIInChI=1S/C27H28N2O4/c1-18-6-3-4-9-24(18)25-13-11-21(15-22(25)17-32-2)27-28-26(29-33-27)20-8-5-7-19(14-20)10-12-23(31)16-30/h3-9,11,13-15,23,30-31H,10,12,16-17H2,1-2H3
InChIKeyRUMDPNIVGONQLV-UHFFFAOYSA-N
MW444.53 g/mol
LogP4.81
Rot. Bonds9

About 4-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]butane-1,2-diol

4-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]butane-1,2-diol (PubChem CID 58066205) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is 4-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]butane-1,2-diol.

Molecular Properties

Compound Name4-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]butane-1,2-diol
PubChem CID58066205
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Name4-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]butane-1,2-diol
SMILESCOCc1cc(-c2nc(-c3cccc(CCC(O)CO)c3)no2)ccc1-c1ccccc1C
InChIInChI=1S/C27H28N2O4/c1-18-6-3-4-9-24(18)25-13-11-21(15-22(25)17-32-2)27-28-26(29-33-27)20-8-5-7-19(14-20)10-12-23(31)16-30/h3-9,11,13-15,23,30-31H,10,12,16-17H2,1-2H3
InChIKeyRUMDPNIVGONQLV-UHFFFAOYSA-N
XLogP4.81
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]butane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]propan-2-amine
CID 66678507
3-[3-(2-methoxyethoxymethyl)phenyl]-5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazole
CID 59495636
3-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]propanoic acid
CID 58066313
2-[[2-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]acetic acid
CID 58066203
4-[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]butan-2-ol
CID 58554129
N-(2,3-dihydroxypropyl)-2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzamide
CID 58066379
ethyl 3-[[2-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]propanoate
CID 66677470
1-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethanone;propanoic acid
CID 143783914
2-[[4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]ethanol
CID 91558654
2-[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]ethanol
CID 58066373
3-(6-chloro-3-pyridinyl)-5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazole
CID 46909302
5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine
CID 46908810

Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]butane-1,2-diol?
The IUPAC name of 4-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]butane-1,2-diol (CID 58066205) is 4-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]butane-1,2-diol.
What is the SMILES notation for 4-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]butane-1,2-diol?
The canonical SMILES for 4-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]butane-1,2-diol is COCc1cc(-c2nc(-c3cccc(CCC(O)CO)c3)no2)ccc1-c1ccccc1C.
What is the InChIKey of 4-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]butane-1,2-diol?
The InChIKey is RUMDPNIVGONQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-18-6-3-4-9-24(18)25-13-11-21(15-22(25)17-32-2)27-28-26(29-33-27)20-8-5-7-19(14-20)10-12-23(31)16-30/h3-9,11,13-15,23,30-31H,10,12,16-17H2,1-2H3.
What are the key properties of 4-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]butane-1,2-diol?
4-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]butane-1,2-diol has a molecular weight of 444.53 g/mol, XLogP of 4.81, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]butane-1,2-diol is sourced from PubChem (CID 58066205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).