(3S)-3-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione

C21H22ClNO4 — CID 1119989

IUPAC(3S)-3-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione
SMILESCOc1ccc(CCN2C(=O)C[C@H](Cc3ccc(Cl)cc3)C2=O)cc1OC
InChIInChI=1S/C21H22ClNO4/c1-26-18-8-5-15(12-19(18)27-2)9-10-23-20(24)13-16(21(23)25)11-14-3-6-17(22)7-4-14/h3-8,12,16H,9-11,13H2,1-2H3/t16-/m0/s1
InChIKeyCIOXUWGWQIMWDA-INIZCTEOSA-N
MW387.86 g/mol
LogP3.52
Rot. Bonds7

About (3S)-3-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione

(3S)-3-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione (PubChem CID 1119989) has the molecular formula C21H22ClNO4 and a molecular weight of 387.86 g/mol. Its IUPAC name is (3S)-3-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione
PubChem CID1119989
Molecular FormulaC21H22ClNO4
Molecular Weight387.86 g/mol
Exact Mass387.12
IUPAC Name(3S)-3-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione
SMILESCOc1ccc(CCN2C(=O)C[C@H](Cc3ccc(Cl)cc3)C2=O)cc1OC
InChIInChI=1S/C21H22ClNO4/c1-26-18-8-5-15(12-19(18)27-2)9-10-23-20(24)13-16(21(23)25)11-14-3-6-17(22)7-4-14/h3-8,12,16H,9-11,13H2,1-2H3/t16-/m0/s1
InChIKeyCIOXUWGWQIMWDA-INIZCTEOSA-N
XLogP3.52
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.86
LogP ≤ 53.52
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

(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-methylphenyl)methyl]pyrrolidine-2,5-dione
CID 2254425
(3R,4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroxypyrrolidine-2,5-dione
CID 10870149
(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 2263610
(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(1R)-1-phenylethyl]pyrrolidine-2,5-dione
CID 1119999
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(2-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 5181338
(3R,4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-bis(trimethylsilyloxy)pyrrolidine-2,5-dione
CID 11236001
1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4,5,6,7,8-hexahydroquinolin-2-one
CID 5084350
(3S)-3-[(4-methylphenyl)methyl]-1-(2-phenylethyl)pyrrolidine-2,5-dione
CID 795685
3-(4-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110569231
(2S,6S,8R,12R)-4,10-bis[2-(3,4-dimethoxyphenyl)ethyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 92531936
N-[2-chloro-4-[[(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]amino]phenyl]acetamide
CID 41391246
(3R)-1-[2-(1-adamantyloxy)ethyl]-3-[(4-chlorophenyl)methyl]pyrrolidine-2,5-dione
CID 7323223

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione (CID 1119989) is (3S)-3-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione is COc1ccc(CCN2C(=O)C[C@H](Cc3ccc(Cl)cc3)C2=O)cc1OC.
What is the InChIKey of (3S)-3-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione?
The InChIKey is CIOXUWGWQIMWDA-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22ClNO4/c1-26-18-8-5-15(12-19(18)27-2)9-10-23-20(24)13-16(21(23)25)11-14-3-6-17(22)7-4-14/h3-8,12,16H,9-11,13H2,1-2H3/t16-/m0/s1.
What are the key properties of (3S)-3-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione?
(3S)-3-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione has a molecular weight of 387.86 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 1119989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).