N-(4-chloro-2-methoxy-5-methylphenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide

C22H22ClN3O6 — CID 19174241

IUPACN-(4-chloro-2-methoxy-5-methylphenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)CCCCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C22H22ClN3O6/c1-13-11-16(18(32-2)12-15(13)23)24-19(27)9-4-3-5-10-25-21(28)14-7-6-8-17(26(30)31)20(14)22(25)29/h6-8,11-12H,3-5,9-10H2,1-2H3,(H,24,27)
InChIKeyUEYAUASMRPNCOP-UHFFFAOYSA-N
MW459.89 g/mol
LogP4.36
Rot. Bonds9

About N-(4-chloro-2-methoxy-5-methylphenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide

N-(4-chloro-2-methoxy-5-methylphenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide (PubChem CID 19174241) has the molecular formula C22H22ClN3O6 and a molecular weight of 459.89 g/mol. Its IUPAC name is N-(4-chloro-2-methoxy-5-methylphenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide.

Molecular Properties

Compound NameN-(4-chloro-2-methoxy-5-methylphenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
PubChem CID19174241
Molecular FormulaC22H22ClN3O6
Molecular Weight459.89 g/mol
Exact Mass459.12
IUPAC NameN-(4-chloro-2-methoxy-5-methylphenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)CCCCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C22H22ClN3O6/c1-13-11-16(18(32-2)12-15(13)23)24-19(27)9-4-3-5-10-25-21(28)14-7-6-8-17(26(30)31)20(14)22(25)29/h6-8,11-12H,3-5,9-10H2,1-2H3,(H,24,27)
InChIKeyUEYAUASMRPNCOP-UHFFFAOYSA-N
XLogP4.36
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.89
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxyethyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
CID 19174378
(4-chloro-3,5-dimethylphenyl) 6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate
CID 19184367
N-(3-fluorophenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
CID 19170181
N-methyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 3661576
N-(5-fluoro-2-methylphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 7777742
ethyl 2-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoylamino]pyridine-4-carboxylate
CID 108731975
N-(4-butylphenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
CID 19170154
6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]hexanamide
CID 19170204
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1,3,4-thiadiazol-2-yl)hexanamide
CID 19184188
(4-chloro-3-methylphenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 1180207
N-(4-chloro-2-methoxy-5-methylphenyl)-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide
CID 9270936

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide?
The IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide (CID 19174241) is N-(4-chloro-2-methoxy-5-methylphenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide.
What is the SMILES notation for N-(4-chloro-2-methoxy-5-methylphenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide?
The canonical SMILES for N-(4-chloro-2-methoxy-5-methylphenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide is COc1cc(Cl)c(C)cc1NC(=O)CCCCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of N-(4-chloro-2-methoxy-5-methylphenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide?
The InChIKey is UEYAUASMRPNCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O6/c1-13-11-16(18(32-2)12-15(13)23)24-19(27)9-4-3-5-10-25-21(28)14-7-6-8-17(26(30)31)20(14)22(25)29/h6-8,11-12H,3-5,9-10H2,1-2H3,(H,24,27).
What are the key properties of N-(4-chloro-2-methoxy-5-methylphenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide?
N-(4-chloro-2-methoxy-5-methylphenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide has a molecular weight of 459.89 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methoxy-5-methylphenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide is sourced from PubChem (CID 19174241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).