1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,4-dimethylphenyl)-4-hydroxypyrrole-2,5-dione

C22H23NO5 — CID 110584311

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,4-dimethylphenyl)-4-hydroxypyrrole-2,5-dione
SMILESCOc1ccc(CCN2C(=O)C(O)=C(c3ccc(C)c(C)c3)C2=O)cc1OC
InChIInChI=1S/C22H23NO5/c1-13-5-7-16(11-14(13)2)19-20(24)22(26)23(21(19)25)10-9-15-6-8-17(27-3)18(12-15)28-4/h5-8,11-12,24H,9-10H2,1-4H3
InChIKeyJGTFBSDPQSWTHK-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.20
Rot. Bonds6

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,4-dimethylphenyl)-4-hydroxypyrrole-2,5-dione

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,4-dimethylphenyl)-4-hydroxypyrrole-2,5-dione (PubChem CID 110584311) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,4-dimethylphenyl)-4-hydroxypyrrole-2,5-dione.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,4-dimethylphenyl)-4-hydroxypyrrole-2,5-dione
PubChem CID110584311
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,4-dimethylphenyl)-4-hydroxypyrrole-2,5-dione
SMILESCOc1ccc(CCN2C(=O)C(O)=C(c3ccc(C)c(C)c3)C2=O)cc1OC
InChIInChI=1S/C22H23NO5/c1-13-5-7-16(11-14(13)2)19-20(24)22(26)23(21(19)25)10-9-15-6-8-17(27-3)18(12-15)28-4/h5-8,11-12,24H,9-10H2,1-4H3
InChIKeyJGTFBSDPQSWTHK-UHFFFAOYSA-N
XLogP3.20
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3,4-diethoxyphenyl)ethyl]-3-(3,4-dimethoxyphenyl)-4-hydroxypyrrole-2,5-dione
CID 110581438
3-(3,4-dimethoxyphenyl)-4-hydroxy-1-[2-(4-methoxyphenyl)ethyl]pyrrole-2,5-dione
CID 110581436
3-(2,4-dichlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxypyrrole-2,5-dione
CID 110581702
3-hydroxy-4-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrole-2,5-dione
CID 110580912
1-(3,4-dimethoxyphenyl)-3-(3,4-dimethylphenyl)-4-hydroxypyrrole-2,5-dione
CID 110584393
3-(3,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-hydroxypyrrole-2,5-dione
CID 110584348
1-(3-butoxypropyl)-3-(3,4-dimethylphenyl)-4-hydroxypyrrole-2,5-dione
CID 110584347
1-[2-(3,4-diethoxyphenyl)ethyl]-3-hydroxy-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110581569
(3R,4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroxypyrrolidine-2,5-dione
CID 10870149
3-chloro-4-(3,4-dimethoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]pyrrole-2,5-dione
CID 110583670
3-(4-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110569231
3-(3,4-dimethylphenyl)-4-(4-ethylanilino)-1-[2-(4-methoxyphenyl)ethyl]pyrrole-2,5-dione
CID 110588610

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,4-dimethylphenyl)-4-hydroxypyrrole-2,5-dione?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,4-dimethylphenyl)-4-hydroxypyrrole-2,5-dione (CID 110584311) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,4-dimethylphenyl)-4-hydroxypyrrole-2,5-dione.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,4-dimethylphenyl)-4-hydroxypyrrole-2,5-dione?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,4-dimethylphenyl)-4-hydroxypyrrole-2,5-dione is COc1ccc(CCN2C(=O)C(O)=C(c3ccc(C)c(C)c3)C2=O)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,4-dimethylphenyl)-4-hydroxypyrrole-2,5-dione?
The InChIKey is JGTFBSDPQSWTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5/c1-13-5-7-16(11-14(13)2)19-20(24)22(26)23(21(19)25)10-9-15-6-8-17(27-3)18(12-15)28-4/h5-8,11-12,24H,9-10H2,1-4H3.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,4-dimethylphenyl)-4-hydroxypyrrole-2,5-dione?
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,4-dimethylphenyl)-4-hydroxypyrrole-2,5-dione has a molecular weight of 381.43 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,4-dimethylphenyl)-4-hydroxypyrrole-2,5-dione is sourced from PubChem (CID 110584311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).