4-(chloromethyl)-2-(4-methoxyphenyl)-1,3-oxazole;4-(isocyanomethyl)-2-(4-methoxyphenyl)-1,3-oxazole

C23H20ClN3O4 — CID 161103222

IUPAC4-(chloromethyl)-2-(4-methoxyphenyl)-1,3-oxazole;4-(isocyanomethyl)-2-(4-methoxyphenyl)-1,3-oxazole
SMILESCOc1ccc(-c2nc(CCl)co2)cc1.[C-]#[N+]Cc1coc(-c2ccc(OC)cc2)n1
InChIInChI=1S/C12H10N2O2.C11H10ClNO2/c1-13-7-10-8-16-12(14-10)9-3-5-11(15-2)6-4-9;1-14-10-4-2-8(3-5-10)11-13-9(6-12)7-15-11/h3-6,8H,7H2,2H3;2-5,7H,6H2,1H3
InChIKeyUISAGKNPEUETBS-UHFFFAOYSA-N
MW437.88 g/mol
LogP5.86
Rot. Bonds6

About 4-(chloromethyl)-2-(4-methoxyphenyl)-1,3-oxazole;4-(isocyanomethyl)-2-(4-methoxyphenyl)-1,3-oxazole

4-(chloromethyl)-2-(4-methoxyphenyl)-1,3-oxazole;4-(isocyanomethyl)-2-(4-methoxyphenyl)-1,3-oxazole (PubChem CID 161103222) has the molecular formula C23H20ClN3O4 and a molecular weight of 437.88 g/mol. Its IUPAC name is 4-(chloromethyl)-2-(4-methoxyphenyl)-1,3-oxazole;4-(isocyanomethyl)-2-(4-methoxyphenyl)-1,3-oxazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-(4-methoxyphenyl)-1,3-oxazole;4-(isocyanomethyl)-2-(4-methoxyphenyl)-1,3-oxazole
PubChem CID161103222
Molecular FormulaC23H20ClN3O4
Molecular Weight437.88 g/mol
Exact Mass437.11
IUPAC Name4-(chloromethyl)-2-(4-methoxyphenyl)-1,3-oxazole;4-(isocyanomethyl)-2-(4-methoxyphenyl)-1,3-oxazole
SMILESCOc1ccc(-c2nc(CCl)co2)cc1.[C-]#[N+]Cc1coc(-c2ccc(OC)cc2)n1
InChIInChI=1S/C12H10N2O2.C11H10ClNO2/c1-13-7-10-8-16-12(14-10)9-3-5-11(15-2)6-4-9;1-14-10-4-2-8(3-5-10)11-13-9(6-12)7-15-11/h3-6,8H,7H2,2H3;2-5,7H,6H2,1H3
InChIKeyUISAGKNPEUETBS-UHFFFAOYSA-N
XLogP5.86
TPSA74.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.88
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(isocyanomethyl)-2-(4-methoxyphenyl)-1,3-oxazole;2-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]ethanamine
CID 160657238
5-[4-(chloromethyl)-1,3-oxazol-2-yl]-2-methoxybenzonitrile
CID 175553217
4-methoxy-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]aniline
CID 56672873
4-[(2-chlorophenyl)sulfanylmethyl]-2-(4-methoxyphenyl)-1,3-oxazole
CID 55538558
4-(chloromethyl)-2-(3-methoxythiophen-2-yl)-1,3-oxazole
CID 81119798
4-(benzylsulfanylmethyl)-2-(4-methoxyphenyl)-1,3-oxazole
CID 55542268
1-(3,5-dimethoxyphenyl)-N-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]methanamine
CID 56672439
4-[(4-fluorophenyl)sulfanylmethyl]-2-(4-methoxyphenyl)-1,3-oxazole
CID 55537742
2-(4-methoxyphenyl)-4-(triazol-1-ylmethyl)-1,3-oxazole
CID 69424980
4-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-oxazole
CID 47281616
N-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]-N-methylbutan-1-amine
CID 56664992
N-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]-4-methoxy-N-methylaniline
CID 56662391

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-(4-methoxyphenyl)-1,3-oxazole;4-(isocyanomethyl)-2-(4-methoxyphenyl)-1,3-oxazole?
The IUPAC name of 4-(chloromethyl)-2-(4-methoxyphenyl)-1,3-oxazole;4-(isocyanomethyl)-2-(4-methoxyphenyl)-1,3-oxazole (CID 161103222) is 4-(chloromethyl)-2-(4-methoxyphenyl)-1,3-oxazole;4-(isocyanomethyl)-2-(4-methoxyphenyl)-1,3-oxazole.
What is the SMILES notation for 4-(chloromethyl)-2-(4-methoxyphenyl)-1,3-oxazole;4-(isocyanomethyl)-2-(4-methoxyphenyl)-1,3-oxazole?
The canonical SMILES for 4-(chloromethyl)-2-(4-methoxyphenyl)-1,3-oxazole;4-(isocyanomethyl)-2-(4-methoxyphenyl)-1,3-oxazole is COc1ccc(-c2nc(CCl)co2)cc1.[C-]#[N+]Cc1coc(-c2ccc(OC)cc2)n1.
What is the InChIKey of 4-(chloromethyl)-2-(4-methoxyphenyl)-1,3-oxazole;4-(isocyanomethyl)-2-(4-methoxyphenyl)-1,3-oxazole?
The InChIKey is UISAGKNPEUETBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2.C11H10ClNO2/c1-13-7-10-8-16-12(14-10)9-3-5-11(15-2)6-4-9;1-14-10-4-2-8(3-5-10)11-13-9(6-12)7-15-11/h3-6,8H,7H2,2H3;2-5,7H,6H2,1H3.
What are the key properties of 4-(chloromethyl)-2-(4-methoxyphenyl)-1,3-oxazole;4-(isocyanomethyl)-2-(4-methoxyphenyl)-1,3-oxazole?
4-(chloromethyl)-2-(4-methoxyphenyl)-1,3-oxazole;4-(isocyanomethyl)-2-(4-methoxyphenyl)-1,3-oxazole has a molecular weight of 437.88 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-(4-methoxyphenyl)-1,3-oxazole;4-(isocyanomethyl)-2-(4-methoxyphenyl)-1,3-oxazole is sourced from PubChem (CID 161103222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).