(3S)-3-[(E)-but-2-enyl]-1-(2-methoxyphenyl)-3-(4-methylbenzoyl)pyrrolidin-2-one

C23H25NO3 — CID 130404538

IUPAC(3S)-3-[(E)-but-2-enyl]-1-(2-methoxyphenyl)-3-(4-methylbenzoyl)pyrrolidin-2-one
SMILESC/C=C/C[C@@]1(C(=O)c2ccc(C)cc2)CCN(c2ccccc2OC)C1=O
InChIInChI=1S/C23H25NO3/c1-4-5-14-23(21(25)18-12-10-17(2)11-13-18)15-16-24(22(23)26)19-8-6-7-9-20(19)27-3/h4-13H,14-16H2,1-3H3/b5-4+/t23-/m0/s1
InChIKeySDUIWIFMSPLLDW-OIUIXCLQSA-N
MW363.46 g/mol
LogP4.58
Rot. Bonds6

About (3S)-3-[(E)-but-2-enyl]-1-(2-methoxyphenyl)-3-(4-methylbenzoyl)pyrrolidin-2-one

(3S)-3-[(E)-but-2-enyl]-1-(2-methoxyphenyl)-3-(4-methylbenzoyl)pyrrolidin-2-one (PubChem CID 130404538) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is (3S)-3-[(E)-but-2-enyl]-1-(2-methoxyphenyl)-3-(4-methylbenzoyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[(E)-but-2-enyl]-1-(2-methoxyphenyl)-3-(4-methylbenzoyl)pyrrolidin-2-one
PubChem CID130404538
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Name(3S)-3-[(E)-but-2-enyl]-1-(2-methoxyphenyl)-3-(4-methylbenzoyl)pyrrolidin-2-one
SMILESC/C=C/C[C@@]1(C(=O)c2ccc(C)cc2)CCN(c2ccccc2OC)C1=O
InChIInChI=1S/C23H25NO3/c1-4-5-14-23(21(25)18-12-10-17(2)11-13-18)15-16-24(22(23)26)19-8-6-7-9-20(19)27-3/h4-13H,14-16H2,1-3H3/b5-4+/t23-/m0/s1
InChIKeySDUIWIFMSPLLDW-OIUIXCLQSA-N
XLogP4.58
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(2-methoxyphenyl)-3-(4-methylbenzoyl)-3-[3-(4-methylphenyl)prop-2-enyl]pyrrolidin-2-one
CID 130404571
(3S)-3-(4-methoxybenzoyl)-1-(2-methoxyphenyl)-3-methylpyrrolidin-2-one
CID 130404559
3-(4-fluorobenzoyl)-1-(2-methoxyphenyl)-3-methylpyrrolidin-2-one
CID 130404550
(3S)-3-(4-fluorobenzoyl)-1-(2-methoxyphenyl)-3-methylpyrrolidin-2-one
CID 130404548
1-(2-methoxyphenyl)-3-methyl-3-(naphthalene-2-carbonyl)pyrrolidin-2-one
CID 130404557
[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8946465
(3S)-3-benzoyl-3-methyl-1-(2-propoxyphenyl)pyrrolidin-2-one
CID 130415390
10-(2-methoxyphenyl)-6,10-diazaspiro[4.6]undecane-7,11-dione
CID 64956352
[4-(2-methoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)cyclopropyl]methanone
CID 113198236
(3S)-3-[anilino(phenyl)methyl]-1-(2-methoxyphenyl)-3-methylpyrrolidin-2-one
CID 130404541
1-(2-methoxyphenyl)-N-[(3-methylphenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 42853763
2-[(E)-but-2-enyl]sulfanyl-N-[(2-methoxyphenyl)methyl]acetamide
CID 75407169

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(E)-but-2-enyl]-1-(2-methoxyphenyl)-3-(4-methylbenzoyl)pyrrolidin-2-one?
The IUPAC name of (3S)-3-[(E)-but-2-enyl]-1-(2-methoxyphenyl)-3-(4-methylbenzoyl)pyrrolidin-2-one (CID 130404538) is (3S)-3-[(E)-but-2-enyl]-1-(2-methoxyphenyl)-3-(4-methylbenzoyl)pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[(E)-but-2-enyl]-1-(2-methoxyphenyl)-3-(4-methylbenzoyl)pyrrolidin-2-one?
The canonical SMILES for (3S)-3-[(E)-but-2-enyl]-1-(2-methoxyphenyl)-3-(4-methylbenzoyl)pyrrolidin-2-one is C/C=C/C[C@@]1(C(=O)c2ccc(C)cc2)CCN(c2ccccc2OC)C1=O.
What is the InChIKey of (3S)-3-[(E)-but-2-enyl]-1-(2-methoxyphenyl)-3-(4-methylbenzoyl)pyrrolidin-2-one?
The InChIKey is SDUIWIFMSPLLDW-OIUIXCLQSA-N. The full InChI is InChI=1S/C23H25NO3/c1-4-5-14-23(21(25)18-12-10-17(2)11-13-18)15-16-24(22(23)26)19-8-6-7-9-20(19)27-3/h4-13H,14-16H2,1-3H3/b5-4+/t23-/m0/s1.
What are the key properties of (3S)-3-[(E)-but-2-enyl]-1-(2-methoxyphenyl)-3-(4-methylbenzoyl)pyrrolidin-2-one?
(3S)-3-[(E)-but-2-enyl]-1-(2-methoxyphenyl)-3-(4-methylbenzoyl)pyrrolidin-2-one has a molecular weight of 363.46 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(E)-but-2-enyl]-1-(2-methoxyphenyl)-3-(4-methylbenzoyl)pyrrolidin-2-one is sourced from PubChem (CID 130404538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).