3-(1,3-benzodioxol-5-ylamino)-4-(2,4-dichlorophenyl)-1-(2-methoxyethyl)pyrrole-2,5-dione

C20H16Cl2N2O5 — CID 110568269

IUPAC3-(1,3-benzodioxol-5-ylamino)-4-(2,4-dichlorophenyl)-1-(2-methoxyethyl)pyrrole-2,5-dione
SMILESCOCCN1C(=O)C(Nc2ccc3c(c2)OCO3)=C(c2ccc(Cl)cc2Cl)C1=O
InChIInChI=1S/C20H16Cl2N2O5/c1-27-7-6-24-19(25)17(13-4-2-11(21)8-14(13)22)18(20(24)26)23-12-3-5-15-16(9-12)29-10-28-15/h2-5,8-9,23H,6-7,10H2,1H3
InChIKeyABKCPTQPTFPRMF-UHFFFAOYSA-N
MW435.26 g/mol
LogP3.56
Rot. Bonds6

About 3-(1,3-benzodioxol-5-ylamino)-4-(2,4-dichlorophenyl)-1-(2-methoxyethyl)pyrrole-2,5-dione

3-(1,3-benzodioxol-5-ylamino)-4-(2,4-dichlorophenyl)-1-(2-methoxyethyl)pyrrole-2,5-dione (PubChem CID 110568269) has the molecular formula C20H16Cl2N2O5 and a molecular weight of 435.26 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylamino)-4-(2,4-dichlorophenyl)-1-(2-methoxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylamino)-4-(2,4-dichlorophenyl)-1-(2-methoxyethyl)pyrrole-2,5-dione
PubChem CID110568269
Molecular FormulaC20H16Cl2N2O5
Molecular Weight435.26 g/mol
Exact Mass434.04
IUPAC Name3-(1,3-benzodioxol-5-ylamino)-4-(2,4-dichlorophenyl)-1-(2-methoxyethyl)pyrrole-2,5-dione
SMILESCOCCN1C(=O)C(Nc2ccc3c(c2)OCO3)=C(c2ccc(Cl)cc2Cl)C1=O
InChIInChI=1S/C20H16Cl2N2O5/c1-27-7-6-24-19(25)17(13-4-2-11(21)8-14(13)22)18(20(24)26)23-12-3-5-15-16(9-12)29-10-28-15/h2-5,8-9,23H,6-7,10H2,1H3
InChIKeyABKCPTQPTFPRMF-UHFFFAOYSA-N
XLogP3.56
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.26
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(2,4-dichlorophenyl)-4-(4-fluoroanilino)-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110598834
3-(2,4-dichlorophenyl)-4-(3-methoxyanilino)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110598868
3-(1,3-benzodioxol-5-ylamino)-4-(2-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110566021
3-(1,3-benzodioxol-5-ylamino)-4-(2,4-dimethylphenyl)-1-(3-ethoxypropyl)pyrrole-2,5-dione
CID 110579114
3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethoxyphenyl)-1-propylpyrrole-2,5-dione
CID 110564123
3-(2,4-dichlorophenyl)-4-[4-(dimethylamino)anilino]-1-(3-ethoxypropyl)pyrrole-2,5-dione
CID 110598936
3-(3-chloro-4-methoxyanilino)-4-(2,4-dichlorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110598897
3-(1,3-benzodioxol-5-ylamino)-4-(4-methoxyphenyl)-1-pentylpyrrole-2,5-dione
CID 110556219
3-(1,3-benzodioxol-5-ylamino)-1-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566210
3-(1,3-benzodioxol-5-ylamino)-4-phenyl-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110559792
3-(1,3-benzodioxol-5-ylamino)-4-(2,4-dimethylphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110578361
3-(1,3-benzodioxol-5-ylamino)-1-ethyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572453

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-4-(2,4-dichlorophenyl)-1-(2-methoxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-4-(2,4-dichlorophenyl)-1-(2-methoxyethyl)pyrrole-2,5-dione (CID 110568269) is 3-(1,3-benzodioxol-5-ylamino)-4-(2,4-dichlorophenyl)-1-(2-methoxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylamino)-4-(2,4-dichlorophenyl)-1-(2-methoxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylamino)-4-(2,4-dichlorophenyl)-1-(2-methoxyethyl)pyrrole-2,5-dione is COCCN1C(=O)C(Nc2ccc3c(c2)OCO3)=C(c2ccc(Cl)cc2Cl)C1=O.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylamino)-4-(2,4-dichlorophenyl)-1-(2-methoxyethyl)pyrrole-2,5-dione?
The InChIKey is ABKCPTQPTFPRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O5/c1-27-7-6-24-19(25)17(13-4-2-11(21)8-14(13)22)18(20(24)26)23-12-3-5-15-16(9-12)29-10-28-15/h2-5,8-9,23H,6-7,10H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-ylamino)-4-(2,4-dichlorophenyl)-1-(2-methoxyethyl)pyrrole-2,5-dione?
3-(1,3-benzodioxol-5-ylamino)-4-(2,4-dichlorophenyl)-1-(2-methoxyethyl)pyrrole-2,5-dione has a molecular weight of 435.26 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylamino)-4-(2,4-dichlorophenyl)-1-(2-methoxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110568269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).