3-[4-[[4-(chloromethyl)-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]benzonitrile

C20H17ClN2O3 — CID 69216863

IUPAC3-[4-[[4-(chloromethyl)-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]benzonitrile
SMILESCOc1cc(CCl)ccc1OCc1nc(-c2cccc(C#N)c2)oc1C
InChIInChI=1S/C20H17ClN2O3/c1-13-17(12-25-18-7-6-14(10-21)9-19(18)24-2)23-20(26-13)16-5-3-4-15(8-16)11-22/h3-9H,10,12H2,1-2H3
InChIKeyLGSMCIFJXNUUOQ-UHFFFAOYSA-N
MW368.82 g/mol
LogP4.85
Rot. Bonds6

About 3-[4-[[4-(chloromethyl)-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]benzonitrile

3-[4-[[4-(chloromethyl)-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]benzonitrile (PubChem CID 69216863) has the molecular formula C20H17ClN2O3 and a molecular weight of 368.82 g/mol. Its IUPAC name is 3-[4-[[4-(chloromethyl)-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-[[4-(chloromethyl)-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]benzonitrile
PubChem CID69216863
Molecular FormulaC20H17ClN2O3
Molecular Weight368.82 g/mol
Exact Mass368.09
IUPAC Name3-[4-[[4-(chloromethyl)-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]benzonitrile
SMILESCOc1cc(CCl)ccc1OCc1nc(-c2cccc(C#N)c2)oc1C
InChIInChI=1S/C20H17ClN2O3/c1-13-17(12-25-18-7-6-14(10-21)9-19(18)24-2)23-20(26-13)16-5-3-4-15(8-16)11-22/h3-9H,10,12H2,1-2H3
InChIKeyLGSMCIFJXNUUOQ-UHFFFAOYSA-N
XLogP4.85
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[3-methoxy-4-[[5-methyl-2-(3-nitrophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methanol
CID 23076542
ethyl 2-[3-[4-[[4-(hydroxymethyl)-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]acetate
CID 86605727
1-[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]ethanone
CID 51333609
4-[[4-[3-(1,3-dioxolan-2-yl)propyl]-2-methoxyphenoxy]methyl]-5-methyl-2-phenyl-1,3-oxazole
CID 21224406
[1-benzyl-3-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]pyrazol-4-yl]methanol
CID 69217757
2-[[4-(chloromethyl)-2-methoxyphenoxy]methyl]benzonitrile
CID 29279674
2-(3-chlorophenyl)-5-methyl-4-[(2-methylphenoxy)methyl]-1,3-oxazole
CID 141137433
3-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-1-methylpyrazole-4-carboxamide
CID 69217464
2-[5-hydroxy-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]phenyl]acetonitrile
CID 68886242
2-[[4-methoxy-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-2-phenylacetic acid
CID 91372333
2-[3-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-1-phenylpyrazol-4-yl]acetic acid
CID 69431218
methyl 2-[4-[[4-(hydroxymethyl)-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate
CID 69214137

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(chloromethyl)-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]benzonitrile?
The IUPAC name of 3-[4-[[4-(chloromethyl)-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]benzonitrile (CID 69216863) is 3-[4-[[4-(chloromethyl)-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]benzonitrile.
What is the SMILES notation for 3-[4-[[4-(chloromethyl)-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]benzonitrile?
The canonical SMILES for 3-[4-[[4-(chloromethyl)-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]benzonitrile is COc1cc(CCl)ccc1OCc1nc(-c2cccc(C#N)c2)oc1C.
What is the InChIKey of 3-[4-[[4-(chloromethyl)-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]benzonitrile?
The InChIKey is LGSMCIFJXNUUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O3/c1-13-17(12-25-18-7-6-14(10-21)9-19(18)24-2)23-20(26-13)16-5-3-4-15(8-16)11-22/h3-9H,10,12H2,1-2H3.
What are the key properties of 3-[4-[[4-(chloromethyl)-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]benzonitrile?
3-[4-[[4-(chloromethyl)-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]benzonitrile has a molecular weight of 368.82 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(chloromethyl)-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]benzonitrile is sourced from PubChem (CID 69216863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).