N-[(5R,6S)-5-tert-butyl-2,3,5,6-tetrachloro-4-oxocyclohex-2-en-1-ylidene]-4-methylbenzamide

C18H17Cl4NO2 — CID 34071923

IUPACN-[(5R,6S)-5-tert-butyl-2,3,5,6-tetrachloro-4-oxocyclohex-2-en-1-ylidene]-4-methylbenzamide
SMILESCc1ccc(C(=O)/N=C2\C(Cl)=C(Cl)C(=O)[C@](Cl)(C(C)(C)C)[C@H]2Cl)cc1
InChIInChI=1S/C18H17Cl4NO2/c1-9-5-7-10(8-6-9)16(25)23-13-11(19)12(20)15(24)18(22,14(13)21)17(2,3)4/h5-8,14H,1-4H3/b23-13+/t14-,18-/m0/s1
InChIKeyVLLAYAKXNFZRRZ-BXVPSSOQSA-N
MW421.15 g/mol
LogP5.48
Rot. Bonds1

About N-[(5R,6S)-5-tert-butyl-2,3,5,6-tetrachloro-4-oxocyclohex-2-en-1-ylidene]-4-methylbenzamide

N-[(5R,6S)-5-tert-butyl-2,3,5,6-tetrachloro-4-oxocyclohex-2-en-1-ylidene]-4-methylbenzamide (PubChem CID 34071923) has the molecular formula C18H17Cl4NO2 and a molecular weight of 421.15 g/mol. Its IUPAC name is N-[(5R,6S)-5-tert-butyl-2,3,5,6-tetrachloro-4-oxocyclohex-2-en-1-ylidene]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(5R,6S)-5-tert-butyl-2,3,5,6-tetrachloro-4-oxocyclohex-2-en-1-ylidene]-4-methylbenzamide
PubChem CID34071923
Molecular FormulaC18H17Cl4NO2
Molecular Weight421.15 g/mol
Exact Mass419.00
IUPAC NameN-[(5R,6S)-5-tert-butyl-2,3,5,6-tetrachloro-4-oxocyclohex-2-en-1-ylidene]-4-methylbenzamide
SMILESCc1ccc(C(=O)/N=C2\C(Cl)=C(Cl)C(=O)[C@](Cl)(C(C)(C)C)[C@H]2Cl)cc1
InChIInChI=1S/C18H17Cl4NO2/c1-9-5-7-10(8-6-9)16(25)23-13-11(19)12(20)15(24)18(22,14(13)21)17(2,3)4/h5-8,14H,1-4H3/b23-13+/t14-,18-/m0/s1
InChIKeyVLLAYAKXNFZRRZ-BXVPSSOQSA-N
XLogP5.48
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.15
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[(Z)-(5,5,6-trichloro-2-methyl-4-oxocyclohex-2-en-1-ylidene)amino] 4-methylbenzoate
CID 23246702
4-methyl-N-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]benzamide
CID 6747304
acetic acid;4-methylbenzoic acid
CID 68925030
5-chloro-3-[N-hydroxy-C-(4-methylphenyl)carbonimidoyl]-4-methyl-3H-pyridine-2,6-dione
CID 175009548
4-methylbenzoyl chloride
CID 13405
alumane;4-methylbenzoic acid
CID 173230362
CID 158355468
CID 158355468
indigane;4-methylbenzoic acid
CID 173230327
1-(4-methylphenyl)ethanone;hydrochloride
CID 172692328
ethane;4-methylbenzoyl iodide
CID 142151570
sodium 4-methylbenzoic acid
CID 164511663
(E)-1,2-bis(4-methylphenyl)-N,N'-dioxidoethane-1,2-diimine;methane;tin(2+)
CID 101369346

Frequently Asked Questions

What is the IUPAC name of N-[(5R,6S)-5-tert-butyl-2,3,5,6-tetrachloro-4-oxocyclohex-2-en-1-ylidene]-4-methylbenzamide?
The IUPAC name of N-[(5R,6S)-5-tert-butyl-2,3,5,6-tetrachloro-4-oxocyclohex-2-en-1-ylidene]-4-methylbenzamide (CID 34071923) is N-[(5R,6S)-5-tert-butyl-2,3,5,6-tetrachloro-4-oxocyclohex-2-en-1-ylidene]-4-methylbenzamide.
What is the SMILES notation for N-[(5R,6S)-5-tert-butyl-2,3,5,6-tetrachloro-4-oxocyclohex-2-en-1-ylidene]-4-methylbenzamide?
The canonical SMILES for N-[(5R,6S)-5-tert-butyl-2,3,5,6-tetrachloro-4-oxocyclohex-2-en-1-ylidene]-4-methylbenzamide is Cc1ccc(C(=O)/N=C2\C(Cl)=C(Cl)C(=O)[C@](Cl)(C(C)(C)C)[C@H]2Cl)cc1.
What is the InChIKey of N-[(5R,6S)-5-tert-butyl-2,3,5,6-tetrachloro-4-oxocyclohex-2-en-1-ylidene]-4-methylbenzamide?
The InChIKey is VLLAYAKXNFZRRZ-BXVPSSOQSA-N. The full InChI is InChI=1S/C18H17Cl4NO2/c1-9-5-7-10(8-6-9)16(25)23-13-11(19)12(20)15(24)18(22,14(13)21)17(2,3)4/h5-8,14H,1-4H3/b23-13+/t14-,18-/m0/s1.
What are the key properties of N-[(5R,6S)-5-tert-butyl-2,3,5,6-tetrachloro-4-oxocyclohex-2-en-1-ylidene]-4-methylbenzamide?
N-[(5R,6S)-5-tert-butyl-2,3,5,6-tetrachloro-4-oxocyclohex-2-en-1-ylidene]-4-methylbenzamide has a molecular weight of 421.15 g/mol, XLogP of 5.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R,6S)-5-tert-butyl-2,3,5,6-tetrachloro-4-oxocyclohex-2-en-1-ylidene]-4-methylbenzamide is sourced from PubChem (CID 34071923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).