methyl (2E,3S)-2-(tert-butylhydrazinylidene)-3-[2-(4-chloro-2-methylanilino)-2-oxoacetyl]-6-methyl-4-oxohept-5-enoate

C22H28ClN3O5 — CID 98557367

IUPACmethyl (2E,3S)-2-(tert-butylhydrazinylidene)-3-[2-(4-chloro-2-methylanilino)-2-oxoacetyl]-6-methyl-4-oxohept-5-enoate
SMILESCOC(=O)/C(=N/NC(C)(C)C)[C@@H](C(=O)C=C(C)C)C(=O)C(=O)Nc1ccc(Cl)cc1C
InChIInChI=1S/C22H28ClN3O5/c1-12(2)10-16(27)17(18(21(30)31-7)25-26-22(4,5)6)19(28)20(29)24-15-9-8-14(23)11-13(15)3/h8-11,17,26H,1-7H3,(H,24,29)/b25-18+/t17-/m1/s1
InChIKeyVHXVWBKGQZDMRE-KMSDRLMESA-N
MW449.94 g/mol
LogP3.22
Rot. Bonds8

About methyl (2E,3S)-2-(tert-butylhydrazinylidene)-3-[2-(4-chloro-2-methylanilino)-2-oxoacetyl]-6-methyl-4-oxohept-5-enoate

methyl (2E,3S)-2-(tert-butylhydrazinylidene)-3-[2-(4-chloro-2-methylanilino)-2-oxoacetyl]-6-methyl-4-oxohept-5-enoate (PubChem CID 98557367) has the molecular formula C22H28ClN3O5 and a molecular weight of 449.94 g/mol. Its IUPAC name is methyl (2E,3S)-2-(tert-butylhydrazinylidene)-3-[2-(4-chloro-2-methylanilino)-2-oxoacetyl]-6-methyl-4-oxohept-5-enoate.

Molecular Properties

Compound Namemethyl (2E,3S)-2-(tert-butylhydrazinylidene)-3-[2-(4-chloro-2-methylanilino)-2-oxoacetyl]-6-methyl-4-oxohept-5-enoate
PubChem CID98557367
Molecular FormulaC22H28ClN3O5
Molecular Weight449.94 g/mol
Exact Mass449.17
IUPAC Namemethyl (2E,3S)-2-(tert-butylhydrazinylidene)-3-[2-(4-chloro-2-methylanilino)-2-oxoacetyl]-6-methyl-4-oxohept-5-enoate
SMILESCOC(=O)/C(=N/NC(C)(C)C)[C@@H](C(=O)C=C(C)C)C(=O)C(=O)Nc1ccc(Cl)cc1C
InChIInChI=1S/C22H28ClN3O5/c1-12(2)10-16(27)17(18(21(30)31-7)25-26-22(4,5)6)19(28)20(29)24-15-9-8-14(23)11-13(15)3/h8-11,17,26H,1-7H3,(H,24,29)/b25-18+/t17-/m1/s1
InChIKeyVHXVWBKGQZDMRE-KMSDRLMESA-N
XLogP3.22
TPSA113.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-chloro-2-methylphenyl)-N'-(propan-2-ylideneamino)oxamide
CID 3593007
methyl N-(4-chloro-2-methylphenyl)carbamate
CID 3262623
N-(4-chloro-2-methylphenyl)-N'-[(4-methoxyphenyl)methylideneamino]oxamide
CID 3969942
N'-(4-chloro-2-methylphenyl)-N-[(2S)-2-hydroxy-3,3-dimethylbutyl]oxamide
CID 96530978
N-(4-chloro-2-methylphenyl)-N'-[1-(4-methoxyphenyl)ethyl]oxamide
CID 108510319
ethyl 3-(4-chloro-2-methylanilino)-2-hydroxyimino-3-oxopropanoate
CID 163220422
N'-(4-chloro-2-methylphenyl)-N-(3-methylbutyl)oxamide
CID 4066103
N-(4-chloro-2-methylphenyl)-2,2-dimethyl-N'-(4-propan-2-yloxyphenyl)propanediamide
CID 108969119
N-(4-chloro-2-methylphenyl)-N'-[(Z)-(4-propan-2-ylphenyl)methylideneamino]oxamide
CID 6162635
methyl 2-(4-chloro-2-methylanilino)propanoate
CID 60666871
N-(4-chloro-2-methylphenyl)-N'-(2,3,4-trifluorophenyl)oxamide
CID 108524160
methyl 4-chloro-3-[[2-(4-chloro-2-methylanilino)-2-oxoacetyl]amino]benzoate
CID 108987118

Frequently Asked Questions

What is the IUPAC name of methyl (2E,3S)-2-(tert-butylhydrazinylidene)-3-[2-(4-chloro-2-methylanilino)-2-oxoacetyl]-6-methyl-4-oxohept-5-enoate?
The IUPAC name of methyl (2E,3S)-2-(tert-butylhydrazinylidene)-3-[2-(4-chloro-2-methylanilino)-2-oxoacetyl]-6-methyl-4-oxohept-5-enoate (CID 98557367) is methyl (2E,3S)-2-(tert-butylhydrazinylidene)-3-[2-(4-chloro-2-methylanilino)-2-oxoacetyl]-6-methyl-4-oxohept-5-enoate.
What is the SMILES notation for methyl (2E,3S)-2-(tert-butylhydrazinylidene)-3-[2-(4-chloro-2-methylanilino)-2-oxoacetyl]-6-methyl-4-oxohept-5-enoate?
The canonical SMILES for methyl (2E,3S)-2-(tert-butylhydrazinylidene)-3-[2-(4-chloro-2-methylanilino)-2-oxoacetyl]-6-methyl-4-oxohept-5-enoate is COC(=O)/C(=N/NC(C)(C)C)[C@@H](C(=O)C=C(C)C)C(=O)C(=O)Nc1ccc(Cl)cc1C.
What is the InChIKey of methyl (2E,3S)-2-(tert-butylhydrazinylidene)-3-[2-(4-chloro-2-methylanilino)-2-oxoacetyl]-6-methyl-4-oxohept-5-enoate?
The InChIKey is VHXVWBKGQZDMRE-KMSDRLMESA-N. The full InChI is InChI=1S/C22H28ClN3O5/c1-12(2)10-16(27)17(18(21(30)31-7)25-26-22(4,5)6)19(28)20(29)24-15-9-8-14(23)11-13(15)3/h8-11,17,26H,1-7H3,(H,24,29)/b25-18+/t17-/m1/s1.
What are the key properties of methyl (2E,3S)-2-(tert-butylhydrazinylidene)-3-[2-(4-chloro-2-methylanilino)-2-oxoacetyl]-6-methyl-4-oxohept-5-enoate?
methyl (2E,3S)-2-(tert-butylhydrazinylidene)-3-[2-(4-chloro-2-methylanilino)-2-oxoacetyl]-6-methyl-4-oxohept-5-enoate has a molecular weight of 449.94 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,3S)-2-(tert-butylhydrazinylidene)-3-[2-(4-chloro-2-methylanilino)-2-oxoacetyl]-6-methyl-4-oxohept-5-enoate is sourced from PubChem (CID 98557367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).