methyl 2-chloro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate

C25H21ClN2O4 — CID 66678050

IUPACmethyl 2-chloro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate
SMILESCOCc1cc(-c2nc(-c3ccc(C(=O)OC)c(Cl)c3)no2)ccc1-c1ccccc1C
InChIInChI=1S/C25H21ClN2O4/c1-15-6-4-5-7-19(15)20-10-9-17(12-18(20)14-30-2)24-27-23(28-32-24)16-8-11-21(22(26)13-16)25(29)31-3/h4-13H,14H2,1-3H3
InChIKeyZWWDQSDWJRVDQX-UHFFFAOYSA-N
MW448.91 g/mol
LogP5.97
Rot. Bonds6

About methyl 2-chloro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate

methyl 2-chloro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate (PubChem CID 66678050) has the molecular formula C25H21ClN2O4 and a molecular weight of 448.91 g/mol. Its IUPAC name is methyl 2-chloro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate
PubChem CID66678050
Molecular FormulaC25H21ClN2O4
Molecular Weight448.91 g/mol
Exact Mass448.12
IUPAC Namemethyl 2-chloro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate
SMILESCOCc1cc(-c2nc(-c3ccc(C(=O)OC)c(Cl)c3)no2)ccc1-c1ccccc1C
InChIInChI=1S/C25H21ClN2O4/c1-15-6-4-5-7-19(15)20-10-9-17(12-18(20)14-30-2)24-27-23(28-32-24)16-8-11-21(22(26)13-16)25(29)31-3/h4-13H,14H2,1-3H3
InChIKeyZWWDQSDWJRVDQX-UHFFFAOYSA-N
XLogP5.97
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.91
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate?
The IUPAC name of methyl 2-chloro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate (CID 66678050) is methyl 2-chloro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate.
What is the SMILES notation for methyl 2-chloro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate?
The canonical SMILES for methyl 2-chloro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate is COCc1cc(-c2nc(-c3ccc(C(=O)OC)c(Cl)c3)no2)ccc1-c1ccccc1C.
What is the InChIKey of methyl 2-chloro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate?
The InChIKey is ZWWDQSDWJRVDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O4/c1-15-6-4-5-7-19(15)20-10-9-17(12-18(20)14-30-2)24-27-23(28-32-24)16-8-11-21(22(26)13-16)25(29)31-3/h4-13H,14H2,1-3H3.
What are the key properties of methyl 2-chloro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate?
methyl 2-chloro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate has a molecular weight of 448.91 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate is sourced from PubChem (CID 66678050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).