3-(4-nitrophenyl)-1-prop-2-enyl-4-(3,4,5-trimethoxyanilino)pyrrole-2,5-dione

C22H21N3O7 — CID 110541799

IUPAC3-(4-nitrophenyl)-1-prop-2-enyl-4-(3,4,5-trimethoxyanilino)pyrrole-2,5-dione
SMILESC=CCN1C(=O)C(Nc2cc(OC)c(OC)c(OC)c2)=C(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C22H21N3O7/c1-5-10-24-21(26)18(13-6-8-15(9-7-13)25(28)29)19(22(24)27)23-14-11-16(30-2)20(32-4)17(12-14)31-3/h5-9,11-12,23H,1,10H2,2-4H3
InChIKeyUQVBTUQZEVWKCF-UHFFFAOYSA-N
MW439.42 g/mol
LogP3.00
Rot. Bonds9

About 3-(4-nitrophenyl)-1-prop-2-enyl-4-(3,4,5-trimethoxyanilino)pyrrole-2,5-dione

3-(4-nitrophenyl)-1-prop-2-enyl-4-(3,4,5-trimethoxyanilino)pyrrole-2,5-dione (PubChem CID 110541799) has the molecular formula C22H21N3O7 and a molecular weight of 439.42 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-1-prop-2-enyl-4-(3,4,5-trimethoxyanilino)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-nitrophenyl)-1-prop-2-enyl-4-(3,4,5-trimethoxyanilino)pyrrole-2,5-dione
PubChem CID110541799
Molecular FormulaC22H21N3O7
Molecular Weight439.42 g/mol
Exact Mass439.14
IUPAC Name3-(4-nitrophenyl)-1-prop-2-enyl-4-(3,4,5-trimethoxyanilino)pyrrole-2,5-dione
SMILESC=CCN1C(=O)C(Nc2cc(OC)c(OC)c(OC)c2)=C(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C22H21N3O7/c1-5-10-24-21(26)18(13-6-8-15(9-7-13)25(28)29)19(22(24)27)23-14-11-16(30-2)20(32-4)17(12-14)31-3/h5-9,11-12,23H,1,10H2,2-4H3
InChIKeyUQVBTUQZEVWKCF-UHFFFAOYSA-N
XLogP3.00
TPSA120.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-(4-nitrophenyl)-1-prop-2-enyl-4-(3,4,5-trimethoxyanilino)pyrrole-2,5-dione 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

3-[4-(dimethylamino)anilino]-4-(4-nitrophenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110585363
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-(3-chloro-4-methoxyanilino)-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110597100
1-(2-methylpropyl)-3-phenyl-4-(3,4,5-trimethoxyanilino)pyrrole-2,5-dione
CID 110559954
3-(3,5-dimethoxyanilino)-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione
CID 110590180
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
N-[4-[4-(2,5-dimethoxyanilino)-2,5-dioxo-1-prop-2-enylpyrrol-3-yl]phenyl]acetamide
CID 110596555
1-(3-ethoxypropyl)-3-(4-methylphenyl)-4-(3,4,5-trimethoxyanilino)pyrrole-2,5-dione
CID 110573092
3-(4-propan-2-yloxyphenyl)-1-propyl-4-(3,4,5-trimethoxyanilino)pyrrole-2,5-dione
CID 110575183
3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110564527

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)-1-prop-2-enyl-4-(3,4,5-trimethoxyanilino)pyrrole-2,5-dione?
The IUPAC name of 3-(4-nitrophenyl)-1-prop-2-enyl-4-(3,4,5-trimethoxyanilino)pyrrole-2,5-dione (CID 110541799) is 3-(4-nitrophenyl)-1-prop-2-enyl-4-(3,4,5-trimethoxyanilino)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-nitrophenyl)-1-prop-2-enyl-4-(3,4,5-trimethoxyanilino)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-nitrophenyl)-1-prop-2-enyl-4-(3,4,5-trimethoxyanilino)pyrrole-2,5-dione is C=CCN1C(=O)C(Nc2cc(OC)c(OC)c(OC)c2)=C(c2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of 3-(4-nitrophenyl)-1-prop-2-enyl-4-(3,4,5-trimethoxyanilino)pyrrole-2,5-dione?
The InChIKey is UQVBTUQZEVWKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O7/c1-5-10-24-21(26)18(13-6-8-15(9-7-13)25(28)29)19(22(24)27)23-14-11-16(30-2)20(32-4)17(12-14)31-3/h5-9,11-12,23H,1,10H2,2-4H3.
What are the key properties of 3-(4-nitrophenyl)-1-prop-2-enyl-4-(3,4,5-trimethoxyanilino)pyrrole-2,5-dione?
3-(4-nitrophenyl)-1-prop-2-enyl-4-(3,4,5-trimethoxyanilino)pyrrole-2,5-dione has a molecular weight of 439.42 g/mol, XLogP of 3.00, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-1-prop-2-enyl-4-(3,4,5-trimethoxyanilino)pyrrole-2,5-dione is sourced from PubChem (CID 110541799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).