3-chloro-1-[2-(3,5-dimethylphenoxy)ethyl]-4-(4-ethoxyphenyl)pyrrole-2,5-dione

C22H22ClNO4 — CID 110581087

IUPAC3-chloro-1-[2-(3,5-dimethylphenoxy)ethyl]-4-(4-ethoxyphenyl)pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(Cl)C(=O)N(CCOc3cc(C)cc(C)c3)C2=O)cc1
InChIInChI=1S/C22H22ClNO4/c1-4-27-17-7-5-16(6-8-17)19-20(23)22(26)24(21(19)25)9-10-28-18-12-14(2)11-15(3)13-18/h5-8,11-13H,4,9-10H2,1-3H3
InChIKeyTWINXOVKGRAGIY-UHFFFAOYSA-N
MW399.87 g/mol
LogP4.10
Rot. Bonds7

About 3-chloro-1-[2-(3,5-dimethylphenoxy)ethyl]-4-(4-ethoxyphenyl)pyrrole-2,5-dione

3-chloro-1-[2-(3,5-dimethylphenoxy)ethyl]-4-(4-ethoxyphenyl)pyrrole-2,5-dione (PubChem CID 110581087) has the molecular formula C22H22ClNO4 and a molecular weight of 399.87 g/mol. Its IUPAC name is 3-chloro-1-[2-(3,5-dimethylphenoxy)ethyl]-4-(4-ethoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-chloro-1-[2-(3,5-dimethylphenoxy)ethyl]-4-(4-ethoxyphenyl)pyrrole-2,5-dione
PubChem CID110581087
Molecular FormulaC22H22ClNO4
Molecular Weight399.87 g/mol
Exact Mass399.12
IUPAC Name3-chloro-1-[2-(3,5-dimethylphenoxy)ethyl]-4-(4-ethoxyphenyl)pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(Cl)C(=O)N(CCOc3cc(C)cc(C)c3)C2=O)cc1
InChIInChI=1S/C22H22ClNO4/c1-4-27-17-7-5-16(6-8-17)19-20(23)22(26)24(21(19)25)9-10-28-18-12-14(2)11-15(3)13-18/h5-8,11-13H,4,9-10H2,1-3H3
InChIKeyTWINXOVKGRAGIY-UHFFFAOYSA-N
XLogP4.10
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.87
LogP ≤ 54.10
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-(3,5-dimethylphenoxy)ethyl]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110582140
1-[2-(3,5-dimethylphenoxy)ethyl]-3-hydroxy-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110582405
1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethylsulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573205
3-chloro-1-[2-(4-methoxyphenoxy)ethyl]-4-phenylpyrrole-2,5-dione
CID 110583432
3-chloro-1-(2-propan-2-yloxyethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110584597
3-chloro-1-[2-(3,4-diethoxyphenyl)ethyl]-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110581047
3-chloro-1-[2-(4-methoxyphenoxy)ethyl]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110584463
1-[2-(3,5-dimethylphenoxy)ethyl]-3-(4-methylphenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110573189
3-chloro-1-(3-ethoxypropyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110584216
3-(4-ethoxyphenyl)-4-hydroxy-1-[2-(4-methoxyphenoxy)ethyl]pyrrole-2,5-dione
CID 110583305
3-chloro-1-(2-methylpropyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110584608
3-chloro-1-[(4-chlorophenyl)methyl]-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110584580

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[2-(3,5-dimethylphenoxy)ethyl]-4-(4-ethoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-chloro-1-[2-(3,5-dimethylphenoxy)ethyl]-4-(4-ethoxyphenyl)pyrrole-2,5-dione (CID 110581087) is 3-chloro-1-[2-(3,5-dimethylphenoxy)ethyl]-4-(4-ethoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-chloro-1-[2-(3,5-dimethylphenoxy)ethyl]-4-(4-ethoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-chloro-1-[2-(3,5-dimethylphenoxy)ethyl]-4-(4-ethoxyphenyl)pyrrole-2,5-dione is CCOc1ccc(C2=C(Cl)C(=O)N(CCOc3cc(C)cc(C)c3)C2=O)cc1.
What is the InChIKey of 3-chloro-1-[2-(3,5-dimethylphenoxy)ethyl]-4-(4-ethoxyphenyl)pyrrole-2,5-dione?
The InChIKey is TWINXOVKGRAGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO4/c1-4-27-17-7-5-16(6-8-17)19-20(23)22(26)24(21(19)25)9-10-28-18-12-14(2)11-15(3)13-18/h5-8,11-13H,4,9-10H2,1-3H3.
What are the key properties of 3-chloro-1-[2-(3,5-dimethylphenoxy)ethyl]-4-(4-ethoxyphenyl)pyrrole-2,5-dione?
3-chloro-1-[2-(3,5-dimethylphenoxy)ethyl]-4-(4-ethoxyphenyl)pyrrole-2,5-dione has a molecular weight of 399.87 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[2-(3,5-dimethylphenoxy)ethyl]-4-(4-ethoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110581087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).