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

C21H20N2O4 — CID 110597110

IUPAC3-anilino-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione
SMILESC=CCN1C(=O)C(Nc2ccccc2)=C(c2ccc(OC)c(OC)c2)C1=O
InChIInChI=1S/C21H20N2O4/c1-4-12-23-20(24)18(14-10-11-16(26-2)17(13-14)27-3)19(21(23)25)22-15-8-6-5-7-9-15/h4-11,13,22H,1,12H2,2-3H3
InChIKeyTWUSTSRFNQNOQW-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.08
Rot. Bonds7

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

3-anilino-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione (PubChem CID 110597110) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is 3-anilino-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-anilino-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione
PubChem CID110597110
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name3-anilino-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione
SMILESC=CCN1C(=O)C(Nc2ccccc2)=C(c2ccc(OC)c(OC)c2)C1=O
InChIInChI=1S/C21H20N2O4/c1-4-12-23-20(24)18(14-10-11-16(26-2)17(13-14)27-3)19(21(23)25)22-15-8-6-5-7-9-15/h4-11,13,22H,1,12H2,2-3H3
InChIKeyTWUSTSRFNQNOQW-UHFFFAOYSA-N
XLogP3.08
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-chloro-4-methoxyanilino)-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110597100
3-(3,4-dimethoxyphenyl)-4-(3-ethoxyanilino)-1-prop-2-enylpyrrole-2,5-dione
CID 110597088
3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110564527
3-(3,4-dimethoxyphenyl)-4-phenylsulfanyl-1-prop-2-enylpyrrole-2,5-dione
CID 110564529
3-anilino-4-(4-ethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110588017
3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110564516
1-benzyl-3-(3,4-dimethoxyphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione
CID 110596880
3-(3,4-dimethylphenyl)-4-(4-fluoroanilino)-1-prop-2-enylpyrrole-2,5-dione
CID 110589118
3-(4-nitrophenyl)-1-prop-2-enyl-4-(3,4,5-trimethoxyanilino)pyrrole-2,5-dione
CID 110541799
3-anilino-4-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110597256
3-(4-ethoxyphenyl)-4-(4-methoxyanilino)-1-prop-2-enylpyrrole-2,5-dione
CID 110588010
3-(2,5-dimethoxyanilino)-4-(4-ethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110588012

Frequently Asked Questions

What is the IUPAC name of 3-anilino-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione?
The IUPAC name of 3-anilino-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione (CID 110597110) is 3-anilino-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione.
What is the SMILES notation for 3-anilino-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione?
The canonical SMILES for 3-anilino-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione is C=CCN1C(=O)C(Nc2ccccc2)=C(c2ccc(OC)c(OC)c2)C1=O.
What is the InChIKey of 3-anilino-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione?
The InChIKey is TWUSTSRFNQNOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-4-12-23-20(24)18(14-10-11-16(26-2)17(13-14)27-3)19(21(23)25)22-15-8-6-5-7-9-15/h4-11,13,22H,1,12H2,2-3H3.
What are the key properties of 3-anilino-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione?
3-anilino-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione has a molecular weight of 364.40 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione is sourced from PubChem (CID 110597110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).