[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate

C23H21N3O9 — CID 19184371

IUPAC[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate
SMILESCOc1cc(/C=C/[N+](=O)[O-])ccc1OC(=O)CCCCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C23H21N3O9/c1-34-19-14-15(11-13-25(30)31)9-10-18(19)35-20(27)8-3-2-4-12-24-22(28)16-6-5-7-17(26(32)33)21(16)23(24)29/h5-7,9-11,13-14H,2-4,8,12H2,1H3/b13-11+
InChIKeyAQZJWBJZHOVHHZ-ACCUITESSA-N
MW483.43 g/mol
LogP3.61
Rot. Bonds11

About [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate

[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate (PubChem CID 19184371) has the molecular formula C23H21N3O9 and a molecular weight of 483.43 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate
PubChem CID19184371
Molecular FormulaC23H21N3O9
Molecular Weight483.43 g/mol
Exact Mass483.13
IUPAC Name[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate
SMILESCOc1cc(/C=C/[N+](=O)[O-])ccc1OC(=O)CCCCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C23H21N3O9/c1-34-19-14-15(11-13-25(30)31)9-10-18(19)35-20(27)8-3-2-4-12-24-22(28)16-6-5-7-17(26(32)33)21(16)23(24)29/h5-7,9-11,13-14H,2-4,8,12H2,1H3/b13-11+
InChIKeyAQZJWBJZHOVHHZ-ACCUITESSA-N
XLogP3.61
TPSA159.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.43
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 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-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 19184602
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] pentanoate
CID 19184236
(4-chloro-3,5-dimethylphenyl) 6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate
CID 19184367
[2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 20998443
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
N-(2-methoxyethyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
CID 19174378
N-(4-chloro-2-methoxy-5-methylphenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
CID 19174241
(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
4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid
CID 765472
(1,3-dioxoisoindol-2-yl)methyl 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 3882456
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-(4-methylphenyl)propanoate
CID 19220605

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate?
The IUPAC name of [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate (CID 19184371) is [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate.
What is the SMILES notation for [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate?
The canonical SMILES for [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate is COc1cc(/C=C/[N+](=O)[O-])ccc1OC(=O)CCCCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate?
The InChIKey is AQZJWBJZHOVHHZ-ACCUITESSA-N. The full InChI is InChI=1S/C23H21N3O9/c1-34-19-14-15(11-13-25(30)31)9-10-18(19)35-20(27)8-3-2-4-12-24-22(28)16-6-5-7-17(26(32)33)21(16)23(24)29/h5-7,9-11,13-14H,2-4,8,12H2,1H3/b13-11+.
What are the key properties of [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate?
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate has a molecular weight of 483.43 g/mol, XLogP of 3.61, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate is sourced from PubChem (CID 19184371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).