(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

C29H33Cl5N2O7 — CID 172947391

IUPAC(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
SMILESC.COC(=O)CC(=O)C(C)C.COC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C(C)C.O/N=C(\Cl)c1c(Cl)cccc1Cl
InChIInChI=1S/C14H13Cl2NO3.C7H4Cl3NO.C7H12O3.CH4/c1-7(2)13-11(14(18)19-3)12(17-20-13)10-8(15)5-4-6-9(10)16;8-4-2-1-3-5(9)6(4)7(10)11-12;1-5(2)6(8)4-7(9)10-3;/h4-7H,1-3H3;1-3,12H;5H,4H2,1-3H3;1H4/b;11-7-;;
InChIKeyHJJXEIHHMQZEGJ-URVJYYRVSA-N
MW698.86 g/mol
LogP9.34
Rot. Bonds7

About (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

(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 (PubChem CID 172947391) has the molecular formula C29H33Cl5N2O7 and a molecular weight of 698.86 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID172947391
Molecular FormulaC29H33Cl5N2O7
Molecular Weight698.86 g/mol
Exact Mass696.07
IUPAC Name(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
SMILESC.COC(=O)CC(=O)C(C)C.COC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C(C)C.O/N=C(\Cl)c1c(Cl)cccc1Cl
InChIInChI=1S/C14H13Cl2NO3.C7H4Cl3NO.C7H12O3.CH4/c1-7(2)13-11(14(18)19-3)12(17-20-13)10-8(15)5-4-6-9(10)16;8-4-2-1-3-5(9)6(4)7(10)11-12;1-5(2)6(8)4-7(9)10-3;/h4-7H,1-3H3;1-3,12H;5H,4H2,1-3H3;1H4/b;11-7-;;
InChIKeyHJJXEIHHMQZEGJ-URVJYYRVSA-N
XLogP9.34
TPSA128.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.86
LogP ≤ 59.34
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

methyl 3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 22176607
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
ethyl 3-(2-chloro-6-methylphenyl)-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 142332307
dimethyl 3-(2,6-dichlorophenyl)-1,2-oxazole-4,5-dicarboxylate
CID 2726491
methyl 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]anilino]benzoate
CID 69143691
methyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 2775337
methyl 3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-thiazole-4-carboxylate
CID 141390036
methyl 3-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]benzoate
CID 146302377
methyl 3-(2,6-dichlorophenyl)-5-(ethylcarbamothioylamino)-1,2-oxazole-4-carboxylate
CID 108783853
methyl 3-(2,6-dichlorophenyl)-5-[(3-methoxycarbonylbenzoyl)amino]-1,2-oxazole-4-carboxylate
CID 108746352
3-(2-chlorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl chloride
CID 118060324
(1Z)-2-chloro-N-hydroxybenzenecarboximidoyl chloride;methyl 3-(2-chlorophenyl)-5-cyclopropyl-1,2-oxazole-4-carboxylate;methyl 3-cyclopropyl-3-oxopropanoate
CID 172947608

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C.COC(=O)CC(=O)C(C)C.COC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C(C)C.O/N=C(\Cl)c1c(Cl)cccc1Cl.
What is the InChIKey of (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?
The InChIKey is HJJXEIHHMQZEGJ-URVJYYRVSA-N. The full InChI is InChI=1S/C14H13Cl2NO3.C7H4Cl3NO.C7H12O3.CH4/c1-7(2)13-11(14(18)19-3)12(17-20-13)10-8(15)5-4-6-9(10)16;8-4-2-1-3-5(9)6(4)7(10)11-12;1-5(2)6(8)4-7(9)10-3;/h4-7H,1-3H3;1-3,12H;5H,4H2,1-3H3;1H4/b;11-7-;;.
What are the key properties of (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?
(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 has a molecular weight of 698.86 g/mol, XLogP of 9.34, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 172947391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).