(3S)-3-[1-[4-(2-hydroxyethyl)phenyl]ethyl]-1-[(4-methoxyphenyl)methyl]-3-methylpyrrolidine-2,5-dione

C23H27NO4 — CID 146624379

IUPAC(3S)-3-[1-[4-(2-hydroxyethyl)phenyl]ethyl]-1-[(4-methoxyphenyl)methyl]-3-methylpyrrolidine-2,5-dione
SMILESCOc1ccc(CN2C(=O)C[C@@](C)(C(C)c3ccc(CCO)cc3)C2=O)cc1
InChIInChI=1S/C23H27NO4/c1-16(19-8-4-17(5-9-19)12-13-25)23(2)14-21(26)24(22(23)27)15-18-6-10-20(28-3)11-7-18/h4-11,16,25H,12-15H2,1-3H3/t16?,23-/m0/s1
InChIKeyRFVIFEUZEHSBBX-KESSSICBSA-N
MW381.47 g/mol
LogP3.30
Rot. Bonds7

About (3S)-3-[1-[4-(2-hydroxyethyl)phenyl]ethyl]-1-[(4-methoxyphenyl)methyl]-3-methylpyrrolidine-2,5-dione

(3S)-3-[1-[4-(2-hydroxyethyl)phenyl]ethyl]-1-[(4-methoxyphenyl)methyl]-3-methylpyrrolidine-2,5-dione (PubChem CID 146624379) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is (3S)-3-[1-[4-(2-hydroxyethyl)phenyl]ethyl]-1-[(4-methoxyphenyl)methyl]-3-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[1-[4-(2-hydroxyethyl)phenyl]ethyl]-1-[(4-methoxyphenyl)methyl]-3-methylpyrrolidine-2,5-dione
PubChem CID146624379
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name(3S)-3-[1-[4-(2-hydroxyethyl)phenyl]ethyl]-1-[(4-methoxyphenyl)methyl]-3-methylpyrrolidine-2,5-dione
SMILESCOc1ccc(CN2C(=O)C[C@@](C)(C(C)c3ccc(CCO)cc3)C2=O)cc1
InChIInChI=1S/C23H27NO4/c1-16(19-8-4-17(5-9-19)12-13-25)23(2)14-21(26)24(22(23)27)15-18-6-10-20(28-3)11-7-18/h4-11,16,25H,12-15H2,1-3H3/t16?,23-/m0/s1
InChIKeyRFVIFEUZEHSBBX-KESSSICBSA-N
XLogP3.30
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[(1R)-1-(4-methoxyphenyl)ethyl]-3-methyl-1-tritylpyrrolidine-2,5-dione
CID 140944865
(3S)-3-[(1R)-1-(4-methoxyphenyl)ethyl]-3-methylpyrrolidine-2,5-dione
CID 140944867
1-(2-chloroethyl)-4-methoxybenzene;2-(4-methoxyphenyl)ethanol
CID 159394766
7-chloro-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3,5-dihydro-1-benzazepine-4-carboxylic acid
CID 138687941
3,4-dibromo-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 10761993
(3S)-3-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 15896261
ethane;1-[(4-methoxyphenyl)methyl]-3-methyl-5-oxopyrrolidine-3-carboxylic acid;molecular hydrogen
CID 145304270
(3S)-3-[1-[4-[2-[(2,6-dimethyl-4-pyridinyl)oxy]ethyl]phenyl]ethyl]-3-methyl-1-tritylpyrrolidine-2,5-dione
CID 146624385
(5S)-5-ethyl-5-(4-methoxyphenyl)-3-[(4-propan-2-ylphenyl)methyl]imidazolidine-2,4-dione
CID 7595657
(5R)-5-ethyl-5-(4-methoxyphenyl)-3-[(4-propan-2-ylphenyl)methyl]imidazolidine-2,4-dione
CID 7595658
1-[[4-(2-aminoethyl)phenyl]methyl]-3,3-dimethylpyrrolidine-2,5-dione
CID 65297333
4-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]azetidin-2-one
CID 23254565

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[1-[4-(2-hydroxyethyl)phenyl]ethyl]-1-[(4-methoxyphenyl)methyl]-3-methylpyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[1-[4-(2-hydroxyethyl)phenyl]ethyl]-1-[(4-methoxyphenyl)methyl]-3-methylpyrrolidine-2,5-dione (CID 146624379) is (3S)-3-[1-[4-(2-hydroxyethyl)phenyl]ethyl]-1-[(4-methoxyphenyl)methyl]-3-methylpyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-[1-[4-(2-hydroxyethyl)phenyl]ethyl]-1-[(4-methoxyphenyl)methyl]-3-methylpyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[1-[4-(2-hydroxyethyl)phenyl]ethyl]-1-[(4-methoxyphenyl)methyl]-3-methylpyrrolidine-2,5-dione is COc1ccc(CN2C(=O)C[C@@](C)(C(C)c3ccc(CCO)cc3)C2=O)cc1.
What is the InChIKey of (3S)-3-[1-[4-(2-hydroxyethyl)phenyl]ethyl]-1-[(4-methoxyphenyl)methyl]-3-methylpyrrolidine-2,5-dione?
The InChIKey is RFVIFEUZEHSBBX-KESSSICBSA-N. The full InChI is InChI=1S/C23H27NO4/c1-16(19-8-4-17(5-9-19)12-13-25)23(2)14-21(26)24(22(23)27)15-18-6-10-20(28-3)11-7-18/h4-11,16,25H,12-15H2,1-3H3/t16?,23-/m0/s1.
What are the key properties of (3S)-3-[1-[4-(2-hydroxyethyl)phenyl]ethyl]-1-[(4-methoxyphenyl)methyl]-3-methylpyrrolidine-2,5-dione?
(3S)-3-[1-[4-(2-hydroxyethyl)phenyl]ethyl]-1-[(4-methoxyphenyl)methyl]-3-methylpyrrolidine-2,5-dione has a molecular weight of 381.47 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[1-[4-(2-hydroxyethyl)phenyl]ethyl]-1-[(4-methoxyphenyl)methyl]-3-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 146624379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).