5-butan-2-yl-4-(chloromethyl)-2-(3-methoxyphenyl)-1,3-oxazole

C15H18ClNO2 — CID 143248142

IUPAC5-butan-2-yl-4-(chloromethyl)-2-(3-methoxyphenyl)-1,3-oxazole
SMILESCCC(C)c1oc(-c2cccc(OC)c2)nc1CCl
InChIInChI=1S/C15H18ClNO2/c1-4-10(2)14-13(9-16)17-15(19-14)11-6-5-7-12(8-11)18-3/h5-8,10H,4,9H2,1-3H3
InChIKeyFVANDDAAMZQQLZ-UHFFFAOYSA-N
MW279.77 g/mol
LogP4.60
Rot. Bonds5

About 5-butan-2-yl-4-(chloromethyl)-2-(3-methoxyphenyl)-1,3-oxazole

5-butan-2-yl-4-(chloromethyl)-2-(3-methoxyphenyl)-1,3-oxazole (PubChem CID 143248142) has the molecular formula C15H18ClNO2 and a molecular weight of 279.77 g/mol. Its IUPAC name is 5-butan-2-yl-4-(chloromethyl)-2-(3-methoxyphenyl)-1,3-oxazole.

Molecular Properties

Compound Name5-butan-2-yl-4-(chloromethyl)-2-(3-methoxyphenyl)-1,3-oxazole
PubChem CID143248142
Molecular FormulaC15H18ClNO2
Molecular Weight279.77 g/mol
Exact Mass279.10
IUPAC Name5-butan-2-yl-4-(chloromethyl)-2-(3-methoxyphenyl)-1,3-oxazole
SMILESCCC(C)c1oc(-c2cccc(OC)c2)nc1CCl
InChIInChI=1S/C15H18ClNO2/c1-4-10(2)14-13(9-16)17-15(19-14)11-6-5-7-12(8-11)18-3/h5-8,10H,4,9H2,1-3H3
InChIKeyFVANDDAAMZQQLZ-UHFFFAOYSA-N
XLogP4.60
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 61326230
4-(chloromethyl)-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole
CID 14479955
4-ethyl-2-(3-methoxyphenyl)-1,3-oxazole
CID 22352547
2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate
CID 88938145
2-(6-methoxynaphthalen-2-yl)-5-(3-methoxyphenyl)-1,3,4-oxadiazole
CID 11348131
2-(3-chloropropyl)-5-(3-methoxyphenyl)-1,3,4-oxadiazole
CID 39356122
2-(4-chlorophenyl)-5-(3-methoxyphenyl)-1,3,4-oxadiazole
CID 687081
2-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine
CID 66706175
2-(3-methoxyphenyl)-5,6,7,8-tetrahydro-1,3-benzoxazine-4-thione
CID 974145
benzyl 2-(3-methoxyphenyl)-5-phenyl-1,3-oxazole-4-carboxylate
CID 44556824
1-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
CID 62858269
2,3,5,6-tetrakis(3-methoxyphenyl)pyrazine
CID 132941107

Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-4-(chloromethyl)-2-(3-methoxyphenyl)-1,3-oxazole?
The IUPAC name of 5-butan-2-yl-4-(chloromethyl)-2-(3-methoxyphenyl)-1,3-oxazole (CID 143248142) is 5-butan-2-yl-4-(chloromethyl)-2-(3-methoxyphenyl)-1,3-oxazole.
What is the SMILES notation for 5-butan-2-yl-4-(chloromethyl)-2-(3-methoxyphenyl)-1,3-oxazole?
The canonical SMILES for 5-butan-2-yl-4-(chloromethyl)-2-(3-methoxyphenyl)-1,3-oxazole is CCC(C)c1oc(-c2cccc(OC)c2)nc1CCl.
What is the InChIKey of 5-butan-2-yl-4-(chloromethyl)-2-(3-methoxyphenyl)-1,3-oxazole?
The InChIKey is FVANDDAAMZQQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO2/c1-4-10(2)14-13(9-16)17-15(19-14)11-6-5-7-12(8-11)18-3/h5-8,10H,4,9H2,1-3H3.
What are the key properties of 5-butan-2-yl-4-(chloromethyl)-2-(3-methoxyphenyl)-1,3-oxazole?
5-butan-2-yl-4-(chloromethyl)-2-(3-methoxyphenyl)-1,3-oxazole has a molecular weight of 279.77 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-4-(chloromethyl)-2-(3-methoxyphenyl)-1,3-oxazole is sourced from PubChem (CID 143248142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).