3-chloro-1-[(3,4-dimethoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione

C19H16ClNO4 — CID 110583454

IUPAC3-chloro-1-[(3,4-dimethoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione
SMILESCOc1ccc(CN2C(=O)C(Cl)=C(c3ccccc3)C2=O)cc1OC
InChIInChI=1S/C19H16ClNO4/c1-24-14-9-8-12(10-15(14)25-2)11-21-18(22)16(17(20)19(21)23)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3
InChIKeyJGDKHASMMPUYBX-UHFFFAOYSA-N
MW357.79 g/mol
LogP3.22
Rot. Bonds5

About 3-chloro-1-[(3,4-dimethoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione

3-chloro-1-[(3,4-dimethoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione (PubChem CID 110583454) has the molecular formula C19H16ClNO4 and a molecular weight of 357.79 g/mol. Its IUPAC name is 3-chloro-1-[(3,4-dimethoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-chloro-1-[(3,4-dimethoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione
PubChem CID110583454
Molecular FormulaC19H16ClNO4
Molecular Weight357.79 g/mol
Exact Mass357.08
IUPAC Name3-chloro-1-[(3,4-dimethoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione
SMILESCOc1ccc(CN2C(=O)C(Cl)=C(c3ccccc3)C2=O)cc1OC
InChIInChI=1S/C19H16ClNO4/c1-24-14-9-8-12(10-15(14)25-2)11-21-18(22)16(17(20)19(21)23)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3
InChIKeyJGDKHASMMPUYBX-UHFFFAOYSA-N
XLogP3.22
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.79
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-(3,4-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrole-2,5-dione
CID 110583714
3-[benzyl(methyl)amino]-1-[(3,4-dimethoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110560286
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-hydroxyethyl(methyl)amino]-4-phenylpyrrole-2,5-dione
CID 110560289
1-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxyanilino)-4-phenylpyrrole-2,5-dione
CID 110594942
3-chloro-4-(3,4-dimethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110583682
3-chloro-1-[[4-(dimethylamino)phenyl]methyl]-4-phenylpyrrole-2,5-dione
CID 69148011
1-benzyl-3-chloro-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110583813
1-[(3,4-dimethoxyphenyl)methyl]-3-(2-ethoxyanilino)-4-phenylpyrrole-2,5-dione
CID 110594949
3-(3-chloro-4-methoxyanilino)-1-[(4-chlorophenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110594252
3-chloro-1-[2-(3,4-diethoxyphenyl)ethyl]-4-phenylpyrrole-2,5-dione
CID 110583421
3-chloro-4-(3,4-dimethoxyphenyl)-1-(furan-2-ylmethyl)pyrrole-2,5-dione
CID 110583680
3-chloro-4-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110584186

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[(3,4-dimethoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione?
The IUPAC name of 3-chloro-1-[(3,4-dimethoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione (CID 110583454) is 3-chloro-1-[(3,4-dimethoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 3-chloro-1-[(3,4-dimethoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 3-chloro-1-[(3,4-dimethoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione is COc1ccc(CN2C(=O)C(Cl)=C(c3ccccc3)C2=O)cc1OC.
What is the InChIKey of 3-chloro-1-[(3,4-dimethoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione?
The InChIKey is JGDKHASMMPUYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO4/c1-24-14-9-8-12(10-15(14)25-2)11-21-18(22)16(17(20)19(21)23)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3.
What are the key properties of 3-chloro-1-[(3,4-dimethoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione?
3-chloro-1-[(3,4-dimethoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione has a molecular weight of 357.79 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[(3,4-dimethoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110583454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).