N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide

C23H22ClN3O6 — CID 108742214

IUPACN-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
SMILESO=C(CCCCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)NC1CCOc2ccc(Cl)cc21
InChIInChI=1S/C23H22ClN3O6/c24-14-8-9-19-16(13-14)17(10-12-33-19)25-20(28)7-2-1-3-11-26-22(29)15-5-4-6-18(27(31)32)21(15)23(26)30/h4-6,8-9,13,17H,1-3,7,10-12H2,(H,25,28)
InChIKeyAOIUSNGMJIKYEH-UHFFFAOYSA-N
MW471.90 g/mol
LogP4.04
Rot. Bonds8

About N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide

N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide (PubChem CID 108742214) has the molecular formula C23H22ClN3O6 and a molecular weight of 471.90 g/mol. Its IUPAC name is N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide.

Molecular Properties

Compound NameN-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
PubChem CID108742214
Molecular FormulaC23H22ClN3O6
Molecular Weight471.90 g/mol
Exact Mass471.12
IUPAC NameN-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
SMILESO=C(CCCCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)NC1CCOc2ccc(Cl)cc21
InChIInChI=1S/C23H22ClN3O6/c24-14-8-9-19-16(13-14)17(10-12-33-19)25-20(28)7-2-1-3-11-26-22(29)15-5-4-6-18(27(31)32)21(15)23(26)30/h4-6,8-9,13,17H,1-3,7,10-12H2,(H,25,28)
InChIKeyAOIUSNGMJIKYEH-UHFFFAOYSA-N
XLogP4.04
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.90
LogP ≤ 54.04
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-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-6-(1,3-dioxoisoindol-2-yl)hexanamide
CID 108764722
N-cyclohexyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 4108672
N-cyclopentyl-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 110839559
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
N-methyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 3661576
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
CID 19184192
N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-4-phenoxybutanamide
CID 108764801
N-(4-chloro-2-methoxy-5-methylphenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
CID 19174241
N-(3-fluorophenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
CID 19170181
6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1,3,4-thiadiazol-2-yl)hexanamide
CID 19184188
N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 108764717
N-(2-methoxyethyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
CID 19174378

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide?
The IUPAC name of N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide (CID 108742214) is N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide.
What is the SMILES notation for N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide?
The canonical SMILES for N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide is O=C(CCCCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)NC1CCOc2ccc(Cl)cc21.
What is the InChIKey of N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide?
The InChIKey is AOIUSNGMJIKYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O6/c24-14-8-9-19-16(13-14)17(10-12-33-19)25-20(28)7-2-1-3-11-26-22(29)15-5-4-6-18(27(31)32)21(15)23(26)30/h4-6,8-9,13,17H,1-3,7,10-12H2,(H,25,28).
What are the key properties of N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide?
N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide has a molecular weight of 471.90 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide is sourced from PubChem (CID 108742214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).