2-(5-chloro-2,4-dimethoxyphenyl)-5-(4-nitrophenoxy)isoindole-1,3-dione

C22H15ClN2O7 — CID 17359549

IUPAC2-(5-chloro-2,4-dimethoxyphenyl)-5-(4-nitrophenoxy)isoindole-1,3-dione
SMILESCOc1cc(OC)c(N2C(=O)c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3C2=O)cc1Cl
InChIInChI=1S/C22H15ClN2O7/c1-30-19-11-20(31-2)18(10-17(19)23)24-21(26)15-8-7-14(9-16(15)22(24)27)32-13-5-3-12(4-6-13)25(28)29/h3-11H,1-2H3
InChIKeyIFCQLSKZXIXOMB-UHFFFAOYSA-N
MW454.82 g/mol
LogP4.86
Rot. Bonds6

About 2-(5-chloro-2,4-dimethoxyphenyl)-5-(4-nitrophenoxy)isoindole-1,3-dione

2-(5-chloro-2,4-dimethoxyphenyl)-5-(4-nitrophenoxy)isoindole-1,3-dione (PubChem CID 17359549) has the molecular formula C22H15ClN2O7 and a molecular weight of 454.82 g/mol. Its IUPAC name is 2-(5-chloro-2,4-dimethoxyphenyl)-5-(4-nitrophenoxy)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(5-chloro-2,4-dimethoxyphenyl)-5-(4-nitrophenoxy)isoindole-1,3-dione
PubChem CID17359549
Molecular FormulaC22H15ClN2O7
Molecular Weight454.82 g/mol
Exact Mass454.06
IUPAC Name2-(5-chloro-2,4-dimethoxyphenyl)-5-(4-nitrophenoxy)isoindole-1,3-dione
SMILESCOc1cc(OC)c(N2C(=O)c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3C2=O)cc1Cl
InChIInChI=1S/C22H15ClN2O7/c1-30-19-11-20(31-2)18(10-17(19)23)24-21(26)15-8-7-14(9-16(15)22(24)27)32-13-5-3-12(4-6-13)25(28)29/h3-11H,1-2H3
InChIKeyIFCQLSKZXIXOMB-UHFFFAOYSA-N
XLogP4.86
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.82
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

2-(2-hydroxy-4-nitrophenyl)-5-(4-nitrophenoxy)isoindole-1,3-dione
CID 17296478
2-(4-nitrophenyl)-5-[2-(4-nitrophenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 3109986
5-methoxy-2-(4-nitrophenyl)isoindole-1,3-dione
CID 68976074
2-(4-iodophenyl)-5-(4-nitrophenoxy)isoindole-1,3-dione
CID 1126520
methyl 4-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]benzoate
CID 2831526
2-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-nitrophenoxy)isoindole-1,3-dione
CID 4560237
4-nitro-2-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]phenolate
CID 7034915
2-(2-methoxyethyl)-5-(4-nitrophenoxy)isoindole-1,3-dione
CID 17359550
[4-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]phenyl] acetate
CID 1115457
5-(4-nitrophenoxy)-2-pyridin-2-ylisoindole-1,3-dione
CID 1117013
5-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid
CID 2834936
5-(4-chlorophenoxy)-2-(3-nitrophenyl)isoindole-1,3-dione
CID 1296002

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2,4-dimethoxyphenyl)-5-(4-nitrophenoxy)isoindole-1,3-dione?
The IUPAC name of 2-(5-chloro-2,4-dimethoxyphenyl)-5-(4-nitrophenoxy)isoindole-1,3-dione (CID 17359549) is 2-(5-chloro-2,4-dimethoxyphenyl)-5-(4-nitrophenoxy)isoindole-1,3-dione.
What is the SMILES notation for 2-(5-chloro-2,4-dimethoxyphenyl)-5-(4-nitrophenoxy)isoindole-1,3-dione?
The canonical SMILES for 2-(5-chloro-2,4-dimethoxyphenyl)-5-(4-nitrophenoxy)isoindole-1,3-dione is COc1cc(OC)c(N2C(=O)c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3C2=O)cc1Cl.
What is the InChIKey of 2-(5-chloro-2,4-dimethoxyphenyl)-5-(4-nitrophenoxy)isoindole-1,3-dione?
The InChIKey is IFCQLSKZXIXOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN2O7/c1-30-19-11-20(31-2)18(10-17(19)23)24-21(26)15-8-7-14(9-16(15)22(24)27)32-13-5-3-12(4-6-13)25(28)29/h3-11H,1-2H3.
What are the key properties of 2-(5-chloro-2,4-dimethoxyphenyl)-5-(4-nitrophenoxy)isoindole-1,3-dione?
2-(5-chloro-2,4-dimethoxyphenyl)-5-(4-nitrophenoxy)isoindole-1,3-dione has a molecular weight of 454.82 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2,4-dimethoxyphenyl)-5-(4-nitrophenoxy)isoindole-1,3-dione is sourced from PubChem (CID 17359549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).