3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione

C22H20N2O6 — CID 110564527

IUPAC3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione
SMILESC=CCN1C(=O)C(Nc2ccc3c(c2)OCO3)=C(c2ccc(OC)c(OC)c2)C1=O
InChIInChI=1S/C22H20N2O6/c1-4-9-24-21(25)19(13-5-7-15(27-2)17(10-13)28-3)20(22(24)26)23-14-6-8-16-18(11-14)30-12-29-16/h4-8,10-11,23H,1,9,12H2,2-3H3
InChIKeyQDPOJNSRZSEHLE-UHFFFAOYSA-N
MW408.41 g/mol
LogP2.81
Rot. Bonds7

About 3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione

3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione (PubChem CID 110564527) has the molecular formula C22H20N2O6 and a molecular weight of 408.41 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione
PubChem CID110564527
Molecular FormulaC22H20N2O6
Molecular Weight408.41 g/mol
Exact Mass408.13
IUPAC Name3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione
SMILESC=CCN1C(=O)C(Nc2ccc3c(c2)OCO3)=C(c2ccc(OC)c(OC)c2)C1=O
InChIInChI=1S/C22H20N2O6/c1-4-9-24-21(25)19(13-5-7-15(27-2)17(10-13)28-3)20(22(24)26)23-14-6-8-16-18(11-14)30-12-29-16/h4-8,10-11,23H,1,9,12H2,2-3H3
InChIKeyQDPOJNSRZSEHLE-UHFFFAOYSA-N
XLogP2.81
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethoxyphenyl)-1-propylpyrrole-2,5-dione
CID 110564123
3-(3-chloro-4-methoxyanilino)-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110597100
3-(1,3-benzodioxol-5-ylamino)-4-(4-nitrophenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110541798
3-anilino-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110597110
3-(1,3-benzodioxol-5-ylamino)-1-cyclohexyl-4-(3,4-dimethoxyphenyl)pyrrole-2,5-dione
CID 110564292
3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110564979
3-(3,4-dimethoxyphenyl)-4-(3-ethoxyanilino)-1-prop-2-enylpyrrole-2,5-dione
CID 110597088
3-(1,3-benzodioxol-5-ylamino)-1-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574267
3-(1,3-benzodioxol-5-ylamino)-1-ethyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572453
3-(1,3-benzodioxol-5-ylamino)-4-(4-methoxyphenyl)-1-pentylpyrrole-2,5-dione
CID 110556219
N-[4-[4-(2,5-dimethoxyanilino)-2,5-dioxo-1-prop-2-enylpyrrol-3-yl]phenyl]acetamide
CID 110596555
3-(1,3-benzodioxol-5-ylamino)-1-[(2-fluorophenyl)methyl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110556705

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione?
The IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione (CID 110564527) is 3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione is C=CCN1C(=O)C(Nc2ccc3c(c2)OCO3)=C(c2ccc(OC)c(OC)c2)C1=O.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione?
The InChIKey is QDPOJNSRZSEHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O6/c1-4-9-24-21(25)19(13-5-7-15(27-2)17(10-13)28-3)20(22(24)26)23-14-6-8-16-18(11-14)30-12-29-16/h4-8,10-11,23H,1,9,12H2,2-3H3.
What are the key properties of 3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione?
3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione has a molecular weight of 408.41 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione is sourced from PubChem (CID 110564527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).