(4-chloro-3,5-dimethylphenyl) 6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate

C22H21ClN2O6 — CID 19184367

IUPAC(4-chloro-3,5-dimethylphenyl) 6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate
SMILESCc1cc(OC(=O)CCCCCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc(C)c1Cl
InChIInChI=1S/C22H21ClN2O6/c1-13-11-15(12-14(2)20(13)23)31-18(26)9-4-3-5-10-24-21(27)16-7-6-8-17(25(29)30)19(16)22(24)28/h6-8,11-12H,3-5,9-10H2,1-2H3
InChIKeyVPZOVGAINMPASK-UHFFFAOYSA-N
MW444.87 g/mol
LogP4.63
Rot. Bonds8

About (4-chloro-3,5-dimethylphenyl) 6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate

(4-chloro-3,5-dimethylphenyl) 6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate (PubChem CID 19184367) has the molecular formula C22H21ClN2O6 and a molecular weight of 444.87 g/mol. Its IUPAC name is (4-chloro-3,5-dimethylphenyl) 6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate.

Molecular Properties

Compound Name(4-chloro-3,5-dimethylphenyl) 6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate
PubChem CID19184367
Molecular FormulaC22H21ClN2O6
Molecular Weight444.87 g/mol
Exact Mass444.11
IUPAC Name(4-chloro-3,5-dimethylphenyl) 6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate
SMILESCc1cc(OC(=O)CCCCCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc(C)c1Cl
InChIInChI=1S/C22H21ClN2O6/c1-13-11-15(12-14(2)20(13)23)31-18(26)9-4-3-5-10-24-21(27)16-7-6-8-17(25(29)30)19(16)22(24)28/h6-8,11-12H,3-5,9-10H2,1-2H3
InChIKeyVPZOVGAINMPASK-UHFFFAOYSA-N
XLogP4.63
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.87
LogP ≤ 54.63
H-Bond Donors ≤ 50
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (4-chloro-3,5-dimethylphenyl) 6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-chloro-3-methylphenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 1180207
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
(4-tert-butylphenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 19173417
N-(4-chloro-2-methoxy-5-methylphenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
CID 19174241
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate
CID 19184371
[4-[2-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoyloxy]acetyl]phenyl] 4-methylbenzoate
CID 19646108
4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid
CID 765472
(2-tert-butyl-4-methylphenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 19184345
N-methyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 3661576
N-(2-methoxyethyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
CID 19174378
ethyl (E)-2-cyano-3-[3-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]phenyl]prop-2-enoate
CID 19197353
[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate
CID 19187507

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3,5-dimethylphenyl) 6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate?
The IUPAC name of (4-chloro-3,5-dimethylphenyl) 6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate (CID 19184367) is (4-chloro-3,5-dimethylphenyl) 6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate.
What is the SMILES notation for (4-chloro-3,5-dimethylphenyl) 6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate?
The canonical SMILES for (4-chloro-3,5-dimethylphenyl) 6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate is Cc1cc(OC(=O)CCCCCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc(C)c1Cl.
What is the InChIKey of (4-chloro-3,5-dimethylphenyl) 6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate?
The InChIKey is VPZOVGAINMPASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O6/c1-13-11-15(12-14(2)20(13)23)31-18(26)9-4-3-5-10-24-21(27)16-7-6-8-17(25(29)30)19(16)22(24)28/h6-8,11-12H,3-5,9-10H2,1-2H3.
What are the key properties of (4-chloro-3,5-dimethylphenyl) 6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate?
(4-chloro-3,5-dimethylphenyl) 6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate has a molecular weight of 444.87 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3,5-dimethylphenyl) 6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate is sourced from PubChem (CID 19184367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).