1-(2-methoxyphenyl)-3-(4-methylbenzoyl)-3-[3-(4-methylphenyl)prop-2-enyl]pyrrolidin-2-one

C29H29NO3 — CID 130404571

IUPAC1-(2-methoxyphenyl)-3-(4-methylbenzoyl)-3-[3-(4-methylphenyl)prop-2-enyl]pyrrolidin-2-one
SMILESCOc1ccccc1N1CCC(CC=Cc2ccc(C)cc2)(C(=O)c2ccc(C)cc2)C1=O
InChIInChI=1S/C29H29NO3/c1-21-10-14-23(15-11-21)7-6-18-29(27(31)24-16-12-22(2)13-17-24)19-20-30(28(29)32)25-8-4-5-9-26(25)33-3/h4-17H,18-20H2,1-3H3
InChIKeyQRJFYJZPEQXBKV-UHFFFAOYSA-N
MW439.56 g/mol
LogP6.02
Rot. Bonds7

About 1-(2-methoxyphenyl)-3-(4-methylbenzoyl)-3-[3-(4-methylphenyl)prop-2-enyl]pyrrolidin-2-one

1-(2-methoxyphenyl)-3-(4-methylbenzoyl)-3-[3-(4-methylphenyl)prop-2-enyl]pyrrolidin-2-one (PubChem CID 130404571) has the molecular formula C29H29NO3 and a molecular weight of 439.56 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-3-(4-methylbenzoyl)-3-[3-(4-methylphenyl)prop-2-enyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-3-(4-methylbenzoyl)-3-[3-(4-methylphenyl)prop-2-enyl]pyrrolidin-2-one
PubChem CID130404571
Molecular FormulaC29H29NO3
Molecular Weight439.56 g/mol
Exact Mass439.21
IUPAC Name1-(2-methoxyphenyl)-3-(4-methylbenzoyl)-3-[3-(4-methylphenyl)prop-2-enyl]pyrrolidin-2-one
SMILESCOc1ccccc1N1CCC(CC=Cc2ccc(C)cc2)(C(=O)c2ccc(C)cc2)C1=O
InChIInChI=1S/C29H29NO3/c1-21-10-14-23(15-11-21)7-6-18-29(27(31)24-16-12-22(2)13-17-24)19-20-30(28(29)32)25-8-4-5-9-26(25)33-3/h4-17H,18-20H2,1-3H3
InChIKeyQRJFYJZPEQXBKV-UHFFFAOYSA-N
XLogP6.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[(E)-but-2-enyl]-1-(2-methoxyphenyl)-3-(4-methylbenzoyl)pyrrolidin-2-one
CID 130404538
(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
1-(2-methoxyphenyl)-N-[(3-methylphenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 42853763
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
ethyl (3R)-3-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2-oxooxane-3-carboxylate
CID 138616018
(3S)-3-[anilino(phenyl)methyl]-1-(2-methoxyphenyl)-3-methylpyrrolidin-2-one
CID 130404541

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-3-(4-methylbenzoyl)-3-[3-(4-methylphenyl)prop-2-enyl]pyrrolidin-2-one?
The IUPAC name of 1-(2-methoxyphenyl)-3-(4-methylbenzoyl)-3-[3-(4-methylphenyl)prop-2-enyl]pyrrolidin-2-one (CID 130404571) is 1-(2-methoxyphenyl)-3-(4-methylbenzoyl)-3-[3-(4-methylphenyl)prop-2-enyl]pyrrolidin-2-one.
What is the SMILES notation for 1-(2-methoxyphenyl)-3-(4-methylbenzoyl)-3-[3-(4-methylphenyl)prop-2-enyl]pyrrolidin-2-one?
The canonical SMILES for 1-(2-methoxyphenyl)-3-(4-methylbenzoyl)-3-[3-(4-methylphenyl)prop-2-enyl]pyrrolidin-2-one is COc1ccccc1N1CCC(CC=Cc2ccc(C)cc2)(C(=O)c2ccc(C)cc2)C1=O.
What is the InChIKey of 1-(2-methoxyphenyl)-3-(4-methylbenzoyl)-3-[3-(4-methylphenyl)prop-2-enyl]pyrrolidin-2-one?
The InChIKey is QRJFYJZPEQXBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO3/c1-21-10-14-23(15-11-21)7-6-18-29(27(31)24-16-12-22(2)13-17-24)19-20-30(28(29)32)25-8-4-5-9-26(25)33-3/h4-17H,18-20H2,1-3H3.
What are the key properties of 1-(2-methoxyphenyl)-3-(4-methylbenzoyl)-3-[3-(4-methylphenyl)prop-2-enyl]pyrrolidin-2-one?
1-(2-methoxyphenyl)-3-(4-methylbenzoyl)-3-[3-(4-methylphenyl)prop-2-enyl]pyrrolidin-2-one has a molecular weight of 439.56 g/mol, XLogP of 6.02, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-3-(4-methylbenzoyl)-3-[3-(4-methylphenyl)prop-2-enyl]pyrrolidin-2-one is sourced from PubChem (CID 130404571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).