3-chloro-1-[2-(3,4-diethoxyphenyl)ethyl]-4-phenylpyrrole-2,5-dione

C22H22ClNO4 — CID 110583421

IUPAC3-chloro-1-[2-(3,4-diethoxyphenyl)ethyl]-4-phenylpyrrole-2,5-dione
SMILESCCOc1ccc(CCN2C(=O)C(Cl)=C(c3ccccc3)C2=O)cc1OCC
InChIInChI=1S/C22H22ClNO4/c1-3-27-17-11-10-15(14-18(17)28-4-2)12-13-24-21(25)19(20(23)22(24)26)16-8-6-5-7-9-16/h5-11,14H,3-4,12-13H2,1-2H3
InChIKeyGBQZYRBXKBGLML-UHFFFAOYSA-N
MW399.87 g/mol
LogP4.05
Rot. Bonds8

About 3-chloro-1-[2-(3,4-diethoxyphenyl)ethyl]-4-phenylpyrrole-2,5-dione

3-chloro-1-[2-(3,4-diethoxyphenyl)ethyl]-4-phenylpyrrole-2,5-dione (PubChem CID 110583421) has the molecular formula C22H22ClNO4 and a molecular weight of 399.87 g/mol. Its IUPAC name is 3-chloro-1-[2-(3,4-diethoxyphenyl)ethyl]-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-chloro-1-[2-(3,4-diethoxyphenyl)ethyl]-4-phenylpyrrole-2,5-dione
PubChem CID110583421
Molecular FormulaC22H22ClNO4
Molecular Weight399.87 g/mol
Exact Mass399.12
IUPAC Name3-chloro-1-[2-(3,4-diethoxyphenyl)ethyl]-4-phenylpyrrole-2,5-dione
SMILESCCOc1ccc(CCN2C(=O)C(Cl)=C(c3ccccc3)C2=O)cc1OCC
InChIInChI=1S/C22H22ClNO4/c1-3-27-17-11-10-15(14-18(17)28-4-2)12-13-24-21(25)19(20(23)22(24)26)16-8-6-5-7-9-16/h5-11,14H,3-4,12-13H2,1-2H3
InChIKeyGBQZYRBXKBGLML-UHFFFAOYSA-N
XLogP4.05
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.87
LogP ≤ 54.05
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-1-[2-(3,4-diethoxyphenyl)ethyl]-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110581047
3-chloro-4-phenyl-1-propylpyrrole-2,5-dione
CID 110583431
1-[2-(3,4-diethoxyphenyl)ethyl]-3-hydroxy-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110581569
3-chloro-1-[(3,4-dimethoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110583454
1-[2-(3,4-diethoxyphenyl)ethyl]-3-(3,4-dimethoxyphenyl)-4-hydroxypyrrole-2,5-dione
CID 110581438
3-chloro-4-(3,4-dimethoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]pyrrole-2,5-dione
CID 110583670
3-chloro-1-[2-(4-methoxyphenoxy)ethyl]-4-phenylpyrrole-2,5-dione
CID 110583432
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-ethylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110558881
(5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-3-[2-(3,4-diethoxyphenyl)ethyl]-2-sulfanylideneimidazolidin-4-one
CID 135770958
1-[2-(4-chlorophenyl)ethyl]-3-(2-ethoxyanilino)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600321
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethylsulfanyl)-4-phenylpyrrole-2,5-dione
CID 110558892
(1R,2R,6S,7R)-4-[2-(3,4-diethoxyphenyl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23375651

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[2-(3,4-diethoxyphenyl)ethyl]-4-phenylpyrrole-2,5-dione?
The IUPAC name of 3-chloro-1-[2-(3,4-diethoxyphenyl)ethyl]-4-phenylpyrrole-2,5-dione (CID 110583421) is 3-chloro-1-[2-(3,4-diethoxyphenyl)ethyl]-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 3-chloro-1-[2-(3,4-diethoxyphenyl)ethyl]-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 3-chloro-1-[2-(3,4-diethoxyphenyl)ethyl]-4-phenylpyrrole-2,5-dione is CCOc1ccc(CCN2C(=O)C(Cl)=C(c3ccccc3)C2=O)cc1OCC.
What is the InChIKey of 3-chloro-1-[2-(3,4-diethoxyphenyl)ethyl]-4-phenylpyrrole-2,5-dione?
The InChIKey is GBQZYRBXKBGLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO4/c1-3-27-17-11-10-15(14-18(17)28-4-2)12-13-24-21(25)19(20(23)22(24)26)16-8-6-5-7-9-16/h5-11,14H,3-4,12-13H2,1-2H3.
What are the key properties of 3-chloro-1-[2-(3,4-diethoxyphenyl)ethyl]-4-phenylpyrrole-2,5-dione?
3-chloro-1-[2-(3,4-diethoxyphenyl)ethyl]-4-phenylpyrrole-2,5-dione has a molecular weight of 399.87 g/mol, XLogP of 4.05, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[2-(3,4-diethoxyphenyl)ethyl]-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110583421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).