2-[[4-[5-[4-(2-chlorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid

C26H24ClN3O4 — CID 46940920

IUPAC2-[[4-[5-[4-(2-chlorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
SMILESCOCc1cc(-c2nc(-c3ccc(CN(C)CC(=O)O)cc3)no2)ccc1-c1ccccc1Cl
InChIInChI=1S/C26H24ClN3O4/c1-30(15-24(31)32)14-17-7-9-18(10-8-17)25-28-26(34-29-25)19-11-12-21(20(13-19)16-33-2)22-5-3-4-6-23(22)27/h3-13H,14-16H2,1-2H3,(H,31,32)
InChIKeyUNXLXWXHEVXRJH-UHFFFAOYSA-N
MW477.95 g/mol
LogP5.39
Rot. Bonds9

About 2-[[4-[5-[4-(2-chlorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid

2-[[4-[5-[4-(2-chlorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid (PubChem CID 46940920) has the molecular formula C26H24ClN3O4 and a molecular weight of 477.95 g/mol. Its IUPAC name is 2-[[4-[5-[4-(2-chlorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-[5-[4-(2-chlorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
PubChem CID46940920
Molecular FormulaC26H24ClN3O4
Molecular Weight477.95 g/mol
Exact Mass477.15
IUPAC Name2-[[4-[5-[4-(2-chlorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
SMILESCOCc1cc(-c2nc(-c3ccc(CN(C)CC(=O)O)cc3)no2)ccc1-c1ccccc1Cl
InChIInChI=1S/C26H24ClN3O4/c1-30(15-24(31)32)14-17-7-9-18(10-8-17)25-28-26(34-29-25)19-11-12-21(20(13-19)16-33-2)22-5-3-4-6-23(22)27/h3-13H,14-16H2,1-2H3,(H,31,32)
InChIKeyUNXLXWXHEVXRJH-UHFFFAOYSA-N
XLogP5.39
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.95
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-[4-(2-chlorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid?
The IUPAC name of 2-[[4-[5-[4-(2-chlorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid (CID 46940920) is 2-[[4-[5-[4-(2-chlorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid.
What is the SMILES notation for 2-[[4-[5-[4-(2-chlorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid?
The canonical SMILES for 2-[[4-[5-[4-(2-chlorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid is COCc1cc(-c2nc(-c3ccc(CN(C)CC(=O)O)cc3)no2)ccc1-c1ccccc1Cl.
What is the InChIKey of 2-[[4-[5-[4-(2-chlorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid?
The InChIKey is UNXLXWXHEVXRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O4/c1-30(15-24(31)32)14-17-7-9-18(10-8-17)25-28-26(34-29-25)19-11-12-21(20(13-19)16-33-2)22-5-3-4-6-23(22)27/h3-13H,14-16H2,1-2H3,(H,31,32).
What are the key properties of 2-[[4-[5-[4-(2-chlorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid?
2-[[4-[5-[4-(2-chlorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid has a molecular weight of 477.95 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[5-[4-(2-chlorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid is sourced from PubChem (CID 46940920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).