(1Z)-2-chloro-N-hydroxybenzenecarboximidoyl chloride;methyl 3-(2-chlorophenyl)-5-cyclopropyl-1,2-oxazole-4-carboxylate;methyl 3-cyclopropyl-3-oxopropanoate

C28H27Cl3N2O7 — CID 172947608

IUPAC(1Z)-2-chloro-N-hydroxybenzenecarboximidoyl chloride;methyl 3-(2-chlorophenyl)-5-cyclopropyl-1,2-oxazole-4-carboxylate;methyl 3-cyclopropyl-3-oxopropanoate
SMILESCOC(=O)CC(=O)C1CC1.COC(=O)c1c(-c2ccccc2Cl)noc1C1CC1.O/N=C(\Cl)c1ccccc1Cl
InChIInChI=1S/C14H12ClNO3.C7H5Cl2NO.C7H10O3/c1-18-14(17)11-12(9-4-2-3-5-10(9)15)16-19-13(11)8-6-7-8;8-6-4-2-1-3-5(6)7(9)10-11;1-10-7(9)4-6(8)5-2-3-5/h2-5,8H,6-7H2,1H3;1-4,11H;5H,2-4H2,1H3/b;10-7-;
InChIKeyRSSALBVNFINZNT-YAJOTRLJSA-N
MW609.89 g/mol
LogP6.90
Rot. Bonds7

About (1Z)-2-chloro-N-hydroxybenzenecarboximidoyl chloride;methyl 3-(2-chlorophenyl)-5-cyclopropyl-1,2-oxazole-4-carboxylate;methyl 3-cyclopropyl-3-oxopropanoate

(1Z)-2-chloro-N-hydroxybenzenecarboximidoyl chloride;methyl 3-(2-chlorophenyl)-5-cyclopropyl-1,2-oxazole-4-carboxylate;methyl 3-cyclopropyl-3-oxopropanoate (PubChem CID 172947608) has the molecular formula C28H27Cl3N2O7 and a molecular weight of 609.89 g/mol. Its IUPAC name is (1Z)-2-chloro-N-hydroxybenzenecarboximidoyl chloride;methyl 3-(2-chlorophenyl)-5-cyclopropyl-1,2-oxazole-4-carboxylate;methyl 3-cyclopropyl-3-oxopropanoate.

Molecular Properties

Compound Name(1Z)-2-chloro-N-hydroxybenzenecarboximidoyl chloride;methyl 3-(2-chlorophenyl)-5-cyclopropyl-1,2-oxazole-4-carboxylate;methyl 3-cyclopropyl-3-oxopropanoate
PubChem CID172947608
Molecular FormulaC28H27Cl3N2O7
Molecular Weight609.89 g/mol
Exact Mass608.09
IUPAC Name(1Z)-2-chloro-N-hydroxybenzenecarboximidoyl chloride;methyl 3-(2-chlorophenyl)-5-cyclopropyl-1,2-oxazole-4-carboxylate;methyl 3-cyclopropyl-3-oxopropanoate
SMILESCOC(=O)CC(=O)C1CC1.COC(=O)c1c(-c2ccccc2Cl)noc1C1CC1.O/N=C(\Cl)c1ccccc1Cl
InChIInChI=1S/C14H12ClNO3.C7H5Cl2NO.C7H10O3/c1-18-14(17)11-12(9-4-2-3-5-10(9)15)16-19-13(11)8-6-7-8;8-6-4-2-1-3-5(6)7(9)10-11;1-10-7(9)4-6(8)5-2-3-5/h2-5,8H,6-7H2,1H3;1-4,11H;5H,2-4H2,1H3/b;10-7-;
InChIKeyRSSALBVNFINZNT-YAJOTRLJSA-N
XLogP6.90
TPSA128.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.89
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 7377041
methyl 3-(2-chlorophenyl)-5-[1-(3-hydroxycyclobutyl)-5-methylpyrazol-4-yl]-1,2-oxazole-4-carboxylate
CID 167186393
(1Z)-2,6-dichloro-N-hydroxybenzenecarboximidoyl chloride;methane;methyl 3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazole-4-carboxylate;methyl 4-methyl-3-oxopentanoate
CID 172947391
methyl 2-(C-chloro-N-hydroxycarbonimidoyl)benzoate
CID 71367271
methoxymethyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 9114662
8-azabicyclo[3.2.1]octan-3-yl 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
CID 134284773
methyl 2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]acetate
CID 79474434
3-(2-chlorophenyl)-5-cyclopropyl-4-[(E)-2-methoxyethenyl]-1,2-oxazole;2-[3-(2-chlorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]acetaldehyde
CID 165004386
3-(2-chlorophenyl)-N-(3-hydroxycyclohexyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 71786212
methyl 2-(2-chlorophenyl)benzoate
CID 1393589
N-(4-aminocyclohexyl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 119476843
[(1R,5S)-8-phenyl-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
CID 153437852

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-chloro-N-hydroxybenzenecarboximidoyl chloride;methyl 3-(2-chlorophenyl)-5-cyclopropyl-1,2-oxazole-4-carboxylate;methyl 3-cyclopropyl-3-oxopropanoate?
The IUPAC name of (1Z)-2-chloro-N-hydroxybenzenecarboximidoyl chloride;methyl 3-(2-chlorophenyl)-5-cyclopropyl-1,2-oxazole-4-carboxylate;methyl 3-cyclopropyl-3-oxopropanoate (CID 172947608) is (1Z)-2-chloro-N-hydroxybenzenecarboximidoyl chloride;methyl 3-(2-chlorophenyl)-5-cyclopropyl-1,2-oxazole-4-carboxylate;methyl 3-cyclopropyl-3-oxopropanoate.
What is the SMILES notation for (1Z)-2-chloro-N-hydroxybenzenecarboximidoyl chloride;methyl 3-(2-chlorophenyl)-5-cyclopropyl-1,2-oxazole-4-carboxylate;methyl 3-cyclopropyl-3-oxopropanoate?
The canonical SMILES for (1Z)-2-chloro-N-hydroxybenzenecarboximidoyl chloride;methyl 3-(2-chlorophenyl)-5-cyclopropyl-1,2-oxazole-4-carboxylate;methyl 3-cyclopropyl-3-oxopropanoate is COC(=O)CC(=O)C1CC1.COC(=O)c1c(-c2ccccc2Cl)noc1C1CC1.O/N=C(\Cl)c1ccccc1Cl.
What is the InChIKey of (1Z)-2-chloro-N-hydroxybenzenecarboximidoyl chloride;methyl 3-(2-chlorophenyl)-5-cyclopropyl-1,2-oxazole-4-carboxylate;methyl 3-cyclopropyl-3-oxopropanoate?
The InChIKey is RSSALBVNFINZNT-YAJOTRLJSA-N. The full InChI is InChI=1S/C14H12ClNO3.C7H5Cl2NO.C7H10O3/c1-18-14(17)11-12(9-4-2-3-5-10(9)15)16-19-13(11)8-6-7-8;8-6-4-2-1-3-5(6)7(9)10-11;1-10-7(9)4-6(8)5-2-3-5/h2-5,8H,6-7H2,1H3;1-4,11H;5H,2-4H2,1H3/b;10-7-;.
What are the key properties of (1Z)-2-chloro-N-hydroxybenzenecarboximidoyl chloride;methyl 3-(2-chlorophenyl)-5-cyclopropyl-1,2-oxazole-4-carboxylate;methyl 3-cyclopropyl-3-oxopropanoate?
(1Z)-2-chloro-N-hydroxybenzenecarboximidoyl chloride;methyl 3-(2-chlorophenyl)-5-cyclopropyl-1,2-oxazole-4-carboxylate;methyl 3-cyclopropyl-3-oxopropanoate has a molecular weight of 609.89 g/mol, XLogP of 6.90, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-chloro-N-hydroxybenzenecarboximidoyl chloride;methyl 3-(2-chlorophenyl)-5-cyclopropyl-1,2-oxazole-4-carboxylate;methyl 3-cyclopropyl-3-oxopropanoate is sourced from PubChem (CID 172947608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).