3-[2-chloro-4-[[4-methyl-2-(1-methylcyclohexyl)-1,3-oxazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one

C20H22ClN3O4 — CID 135524127

IUPAC3-[2-chloro-4-[[4-methyl-2-(1-methylcyclohexyl)-1,3-oxazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCc1nc(C2(C)CCCCC2)oc1COc1ccc(-c2noc(=O)[nH]2)c(Cl)c1
InChIInChI=1S/C20H22ClN3O4/c1-12-16(27-18(22-12)20(2)8-4-3-5-9-20)11-26-13-6-7-14(15(21)10-13)17-23-19(25)28-24-17/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,23,24,25)
InChIKeyFBHPNBDIOQTVJC-UHFFFAOYSA-N
MW403.87 g/mol
LogP4.78
Rot. Bonds5

About 3-[2-chloro-4-[[4-methyl-2-(1-methylcyclohexyl)-1,3-oxazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one

3-[2-chloro-4-[[4-methyl-2-(1-methylcyclohexyl)-1,3-oxazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 135524127) has the molecular formula C20H22ClN3O4 and a molecular weight of 403.87 g/mol. Its IUPAC name is 3-[2-chloro-4-[[4-methyl-2-(1-methylcyclohexyl)-1,3-oxazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[2-chloro-4-[[4-methyl-2-(1-methylcyclohexyl)-1,3-oxazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID135524127
Molecular FormulaC20H22ClN3O4
Molecular Weight403.87 g/mol
Exact Mass403.13
IUPAC Name3-[2-chloro-4-[[4-methyl-2-(1-methylcyclohexyl)-1,3-oxazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCc1nc(C2(C)CCCCC2)oc1COc1ccc(-c2noc(=O)[nH]2)c(Cl)c1
InChIInChI=1S/C20H22ClN3O4/c1-12-16(27-18(22-12)20(2)8-4-3-5-9-20)11-26-13-6-7-14(15(21)10-13)17-23-19(25)28-24-17/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,23,24,25)
InChIKeyFBHPNBDIOQTVJC-UHFFFAOYSA-N
XLogP4.78
TPSA94.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-[[4-methyl-2-(1-methylcyclohexyl)-1,3-oxazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[2-chloro-4-[[4-methyl-2-(1-methylcyclohexyl)-1,3-oxazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one (CID 135524127) is 3-[2-chloro-4-[[4-methyl-2-(1-methylcyclohexyl)-1,3-oxazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[2-chloro-4-[[4-methyl-2-(1-methylcyclohexyl)-1,3-oxazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[2-chloro-4-[[4-methyl-2-(1-methylcyclohexyl)-1,3-oxazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one is Cc1nc(C2(C)CCCCC2)oc1COc1ccc(-c2noc(=O)[nH]2)c(Cl)c1.
What is the InChIKey of 3-[2-chloro-4-[[4-methyl-2-(1-methylcyclohexyl)-1,3-oxazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is FBHPNBDIOQTVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O4/c1-12-16(27-18(22-12)20(2)8-4-3-5-9-20)11-26-13-6-7-14(15(21)10-13)17-23-19(25)28-24-17/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,23,24,25).
What are the key properties of 3-[2-chloro-4-[[4-methyl-2-(1-methylcyclohexyl)-1,3-oxazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one?
3-[2-chloro-4-[[4-methyl-2-(1-methylcyclohexyl)-1,3-oxazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 403.87 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-[[4-methyl-2-(1-methylcyclohexyl)-1,3-oxazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135524127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).