carbon dioxide;(1Z)-2,6-dichloro-N-hydroxybenzenecarboximidoyl chloride;3-(2,6-dichlorophenyl)-4-ethyl-5-propan-2-yl-1,2-oxazole;ethyl 4-methyl-3-oxopentanoate

C30H33Cl5N2O7 — CID 172962796

About carbon dioxide;(1Z)-2,6-dichloro-N-hydroxybenzenecarboximidoyl chloride;3-(2,6-dichlorophenyl)-4-ethyl-5-propan-2-yl-1,2-oxazole;ethyl 4-methyl-3-oxopentanoate

carbon dioxide;(1Z)-2,6-dichloro-N-hydroxybenzenecarboximidoyl chloride;3-(2,6-dichlorophenyl)-4-ethyl-5-propan-2-yl-1,2-oxazole;ethyl 4-methyl-3-oxopentanoate (PubChem CID 172962796) has the molecular formula C30H33Cl5N2O7 and a molecular weight of 710.87 g/mol. Its IUPAC name is carbon dioxide;(1Z)-2,6-dichloro-N-hydroxybenzenecarboximidoyl chloride;3-(2,6-dichlorophenyl)-4-ethyl-5-propan-2-yl-1,2-oxazole;ethyl 4-methyl-3-oxopentanoate.

Molecular Properties

• Compound Name: carbon dioxide;(1Z)-2,6-dichloro-N-hydroxybenzenecarboximidoyl chloride;3-(2,6-dichlorophenyl)-4-ethyl-5-propan-2-yl-1,2-oxazole;ethyl 4-methyl-3-oxopentanoate
• PubChem CID: 172962796
• Molecular Formula: C30H33Cl5N2O7
• Molecular Weight: 710.87 g/mol
• Exact Mass: 708.07
• IUPAC Name: carbon dioxide;(1Z)-2,6-dichloro-N-hydroxybenzenecarboximidoyl chloride;3-(2,6-dichlorophenyl)-4-ethyl-5-propan-2-yl-1,2-oxazole;ethyl 4-methyl-3-oxopentanoate
• SMILES: CCOC(=O)CC(=O)C(C)C.CCc1c(-c2c(Cl)cccc2Cl)noc1C(C)C.O/N=C(\Cl)c1c(Cl)cccc1Cl.O=C=O
• InChI: InChI=1S/C14H15Cl2NO.C8H14O3.C7H4Cl3NO.CO2/c1-4-9-13(17-18-14(9)8(2)3)12-10(15)6-5-7-11(12)16;1-4-11-8(10)5-7(9)6(2)3;8-4-2-1-3-5(9)6(4)7(10)11-12;2-1-3/h5-8H,4H2,1-3H3;6H,4-5H2,1-3H3;1-3,12H;/b;;11-7-
• InChIKey: CWKIZWOEAVCPDX-GUUCXVGVSA-N
• XLogP: 9.28
• TPSA: 136.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.87
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;(1Z)-2,6-dichloro-N-hydroxybenzenecarboximidoyl chloride;3-(2,6-dichlorophenyl)-4-ethyl-5-propan-2-yl-1,2-oxazole;ethyl 4-methyl-3-oxopentanoate?

The IUPAC name of carbon dioxide;(1Z)-2,6-dichloro-N-hydroxybenzenecarboximidoyl chloride;3-(2,6-dichlorophenyl)-4-ethyl-5-propan-2-yl-1,2-oxazole;ethyl 4-methyl-3-oxopentanoate (CID 172962796) is carbon dioxide;(1Z)-2,6-dichloro-N-hydroxybenzenecarboximidoyl chloride;3-(2,6-dichlorophenyl)-4-ethyl-5-propan-2-yl-1,2-oxazole;ethyl 4-methyl-3-oxopentanoate.

What is the SMILES notation for carbon dioxide;(1Z)-2,6-dichloro-N-hydroxybenzenecarboximidoyl chloride;3-(2,6-dichlorophenyl)-4-ethyl-5-propan-2-yl-1,2-oxazole;ethyl 4-methyl-3-oxopentanoate?

The canonical SMILES for carbon dioxide;(1Z)-2,6-dichloro-N-hydroxybenzenecarboximidoyl chloride;3-(2,6-dichlorophenyl)-4-ethyl-5-propan-2-yl-1,2-oxazole;ethyl 4-methyl-3-oxopentanoate is CCOC(=O)CC(=O)C(C)C.CCc1c(-c2c(Cl)cccc2Cl)noc1C(C)C.O/N=C(\Cl)c1c(Cl)cccc1Cl.O=C=O.

What is the InChIKey of carbon dioxide;(1Z)-2,6-dichloro-N-hydroxybenzenecarboximidoyl chloride;3-(2,6-dichlorophenyl)-4-ethyl-5-propan-2-yl-1,2-oxazole;ethyl 4-methyl-3-oxopentanoate?

The InChIKey is CWKIZWOEAVCPDX-GUUCXVGVSA-N. The full InChI is InChI=1S/C14H15Cl2NO.C8H14O3.C7H4Cl3NO.CO2/c1-4-9-13(17-18-14(9)8(2)3)12-10(15)6-5-7-11(12)16;1-4-11-8(10)5-7(9)6(2)3;8-4-2-1-3-5(9)6(4)7(10)11-12;2-1-3/h5-8H,4H2,1-3H3;6H,4-5H2,1-3H3;1-3,12H;/b;;11-7-;.

What are the key properties of carbon dioxide;(1Z)-2,6-dichloro-N-hydroxybenzenecarboximidoyl chloride;3-(2,6-dichlorophenyl)-4-ethyl-5-propan-2-yl-1,2-oxazole;ethyl 4-methyl-3-oxopentanoate?

carbon dioxide;(1Z)-2,6-dichloro-N-hydroxybenzenecarboximidoyl chloride;3-(2,6-dichlorophenyl)-4-ethyl-5-propan-2-yl-1,2-oxazole;ethyl 4-methyl-3-oxopentanoate has a molecular weight of 710.87 g/mol, XLogP of 9.28, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;(1Z)-2,6-dichloro-N-hydroxybenzenecarboximidoyl chloride;3-(2,6-dichlorophenyl)-4-ethyl-5-propan-2-yl-1,2-oxazole;ethyl 4-methyl-3-oxopentanoate is sourced from PubChem (CID 172962796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).