1-chloropropan-2-one;3-(isocyanomethyl)benzamide;2-[3-(isocyanomethyl)phenyl]-4-methyl-1,3-oxazole

C24H23ClN4O3 — CID 160932599

IUPAC1-chloropropan-2-one;3-(isocyanomethyl)benzamide;2-[3-(isocyanomethyl)phenyl]-4-methyl-1,3-oxazole
SMILESCC(=O)CCl.[C-]#[N+]Cc1cccc(-c2nc(C)co2)c1.[C-]#[N+]Cc1cccc(C(N)=O)c1
InChIInChI=1S/C12H10N2O.C9H8N2O.C3H5ClO/c1-9-8-15-12(14-9)11-5-3-4-10(6-11)7-13-2;1-11-6-7-3-2-4-8(5-7)9(10)12;1-3(5)2-4/h3-6,8H,7H2,1H3;2-5H,6H2,(H2,10,12);2H2,1H3
InChIKeySTLOHQFNBWXKLU-UHFFFAOYSA-N
MW450.93 g/mol
LogP5.09
Rot. Bonds5

About 1-chloropropan-2-one;3-(isocyanomethyl)benzamide;2-[3-(isocyanomethyl)phenyl]-4-methyl-1,3-oxazole

1-chloropropan-2-one;3-(isocyanomethyl)benzamide;2-[3-(isocyanomethyl)phenyl]-4-methyl-1,3-oxazole (PubChem CID 160932599) has the molecular formula C24H23ClN4O3 and a molecular weight of 450.93 g/mol. Its IUPAC name is 1-chloropropan-2-one;3-(isocyanomethyl)benzamide;2-[3-(isocyanomethyl)phenyl]-4-methyl-1,3-oxazole.

Molecular Properties

Compound Name1-chloropropan-2-one;3-(isocyanomethyl)benzamide;2-[3-(isocyanomethyl)phenyl]-4-methyl-1,3-oxazole
PubChem CID160932599
Molecular FormulaC24H23ClN4O3
Molecular Weight450.93 g/mol
Exact Mass450.15
IUPAC Name1-chloropropan-2-one;3-(isocyanomethyl)benzamide;2-[3-(isocyanomethyl)phenyl]-4-methyl-1,3-oxazole
SMILESCC(=O)CCl.[C-]#[N+]Cc1cccc(-c2nc(C)co2)c1.[C-]#[N+]Cc1cccc(C(N)=O)c1
InChIInChI=1S/C12H10N2O.C9H8N2O.C3H5ClO/c1-9-8-15-12(14-9)11-5-3-4-10(6-11)7-13-2;1-11-6-7-3-2-4-8(5-7)9(10)12;1-3(5)2-4/h3-6,8H,7H2,1H3;2-5H,6H2,(H2,10,12);2H2,1H3
InChIKeySTLOHQFNBWXKLU-UHFFFAOYSA-N
XLogP5.09
TPSA94.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.93
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-[3-(4-methyl-1,3-oxazol-2-yl)phenyl]ethanone
CID 115022186
N-methyl-3-(4-methyl-1,3-oxazol-2-yl)aniline
CID 82468640
3-N-[(4-methyl-1,3-oxazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 140556514
4-(2-amino-2-oxoethyl)sulfonyl-N-[3-(4-methyl-1,3-oxazol-2-yl)phenyl]benzamide
CID 136514551
3-[[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111591719
3-[[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111591718
3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
CID 174723007
2-methyl-3-[methyl-[[3-(4-methyl-1,3-oxazol-2-yl)phenyl]carbamoyl]amino]propanoic acid
CID 122086674
3-[3-(2-methylprop-2-enyl)phenyl]benzamide
CID 143169964
N'-hydroxy-3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzenecarboximidamide
CID 106922711
3-(2-methylpropyl)benzamide
CID 23130390
3-amino-N-[2-methyl-5-(4-methyl-1,3-oxazol-2-yl)phenyl]propanamide;hydrochloride
CID 119342913

Frequently Asked Questions

What is the IUPAC name of 1-chloropropan-2-one;3-(isocyanomethyl)benzamide;2-[3-(isocyanomethyl)phenyl]-4-methyl-1,3-oxazole?
The IUPAC name of 1-chloropropan-2-one;3-(isocyanomethyl)benzamide;2-[3-(isocyanomethyl)phenyl]-4-methyl-1,3-oxazole (CID 160932599) is 1-chloropropan-2-one;3-(isocyanomethyl)benzamide;2-[3-(isocyanomethyl)phenyl]-4-methyl-1,3-oxazole.
What is the SMILES notation for 1-chloropropan-2-one;3-(isocyanomethyl)benzamide;2-[3-(isocyanomethyl)phenyl]-4-methyl-1,3-oxazole?
The canonical SMILES for 1-chloropropan-2-one;3-(isocyanomethyl)benzamide;2-[3-(isocyanomethyl)phenyl]-4-methyl-1,3-oxazole is CC(=O)CCl.[C-]#[N+]Cc1cccc(-c2nc(C)co2)c1.[C-]#[N+]Cc1cccc(C(N)=O)c1.
What is the InChIKey of 1-chloropropan-2-one;3-(isocyanomethyl)benzamide;2-[3-(isocyanomethyl)phenyl]-4-methyl-1,3-oxazole?
The InChIKey is STLOHQFNBWXKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O.C9H8N2O.C3H5ClO/c1-9-8-15-12(14-9)11-5-3-4-10(6-11)7-13-2;1-11-6-7-3-2-4-8(5-7)9(10)12;1-3(5)2-4/h3-6,8H,7H2,1H3;2-5H,6H2,(H2,10,12);2H2,1H3.
What are the key properties of 1-chloropropan-2-one;3-(isocyanomethyl)benzamide;2-[3-(isocyanomethyl)phenyl]-4-methyl-1,3-oxazole?
1-chloropropan-2-one;3-(isocyanomethyl)benzamide;2-[3-(isocyanomethyl)phenyl]-4-methyl-1,3-oxazole has a molecular weight of 450.93 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropropan-2-one;3-(isocyanomethyl)benzamide;2-[3-(isocyanomethyl)phenyl]-4-methyl-1,3-oxazole is sourced from PubChem (CID 160932599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).