2-[4-(1-benzofuran-5-yl)phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-methyl-5-phenylimidazol-4-one

C33H31N3O3 — CID 131999283

IUPAC2-[4-(1-benzofuran-5-yl)phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-methyl-5-phenylimidazol-4-one
SMILESCC1(c2ccccc2)N=C(c2ccc(-c3ccc4occc4c3)cc2)N(CC2CCN(C(=O)C3CC3)C2)C1=O
InChIInChI=1S/C33H31N3O3/c1-33(28-5-3-2-4-6-28)32(38)36(21-22-15-17-35(20-22)31(37)25-11-12-25)30(34-33)24-9-7-23(8-10-24)26-13-14-29-27(19-26)16-18-39-29/h2-10,13-14,16,18-19,22,25H,11-12,15,17,20-21H2,1H3
InChIKeyVEDSEHJIDLELRZ-UHFFFAOYSA-N
MW517.63 g/mol
LogP5.86
Rot. Bonds6

About 2-[4-(1-benzofuran-5-yl)phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-methyl-5-phenylimidazol-4-one

2-[4-(1-benzofuran-5-yl)phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-methyl-5-phenylimidazol-4-one (PubChem CID 131999283) has the molecular formula C33H31N3O3 and a molecular weight of 517.63 g/mol. Its IUPAC name is 2-[4-(1-benzofuran-5-yl)phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-methyl-5-phenylimidazol-4-one.

Molecular Properties

Compound Name2-[4-(1-benzofuran-5-yl)phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-methyl-5-phenylimidazol-4-one
PubChem CID131999283
Molecular FormulaC33H31N3O3
Molecular Weight517.63 g/mol
Exact Mass517.24
IUPAC Name2-[4-(1-benzofuran-5-yl)phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-methyl-5-phenylimidazol-4-one
SMILESCC1(c2ccccc2)N=C(c2ccc(-c3ccc4occc4c3)cc2)N(CC2CCN(C(=O)C3CC3)C2)C1=O
InChIInChI=1S/C33H31N3O3/c1-33(28-5-3-2-4-6-28)32(38)36(21-22-15-17-35(20-22)31(37)25-11-12-25)30(34-33)24-9-7-23(8-10-24)26-13-14-29-27(19-26)16-18-39-29/h2-10,13-14,16,18-19,22,25H,11-12,15,17,20-21H2,1H3
InChIKeyVEDSEHJIDLELRZ-UHFFFAOYSA-N
XLogP5.86
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.63
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethyl-2-(4-quinolin-6-ylphenyl)imidazol-4-one
CID 118125461
3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1H-indol-5-yl)phenyl]-5,5-dimethylimidazol-4-one
CID 118125374
5-[4-(1-benzofuran-5-yl)phenyl]-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-methyl-1,2,4-triazol-3-one
CID 56941348
tert-butyl (3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]pyrrolidine-1-carboxylate
CID 90001652
3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1H-indazol-3-yl)phenyl]-5,5-dimethylimidazol-4-one
CID 118125515
N-[4-(1-benzofuran-5-yl)phenyl]-2-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-N-methylacetamide
CID 71276775
2-[4-(1-benzofuran-5-yl)phenyl]-3-[(1-pyrrolidin-1-ylsulfonylpyrrolidin-3-yl)methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
CID 123396716
3-[4-(1-benzofuran-5-yl)-2-methylphenyl]-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 56940910
[(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-bromobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 66579551
[(3R)-3-[[8-[4-(1-benzofuran-5-yl)phenyl]-6-chloropurin-9-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 89183393
[3-[[8-[4-(1-benzofuran-5-yl)phenyl]-6-chloropurin-9-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 75983899
[(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-5-methoxybenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 66580204

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-benzofuran-5-yl)phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-methyl-5-phenylimidazol-4-one?
The IUPAC name of 2-[4-(1-benzofuran-5-yl)phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-methyl-5-phenylimidazol-4-one (CID 131999283) is 2-[4-(1-benzofuran-5-yl)phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-methyl-5-phenylimidazol-4-one.
What is the SMILES notation for 2-[4-(1-benzofuran-5-yl)phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-methyl-5-phenylimidazol-4-one?
The canonical SMILES for 2-[4-(1-benzofuran-5-yl)phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-methyl-5-phenylimidazol-4-one is CC1(c2ccccc2)N=C(c2ccc(-c3ccc4occc4c3)cc2)N(CC2CCN(C(=O)C3CC3)C2)C1=O.
What is the InChIKey of 2-[4-(1-benzofuran-5-yl)phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-methyl-5-phenylimidazol-4-one?
The InChIKey is VEDSEHJIDLELRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O3/c1-33(28-5-3-2-4-6-28)32(38)36(21-22-15-17-35(20-22)31(37)25-11-12-25)30(34-33)24-9-7-23(8-10-24)26-13-14-29-27(19-26)16-18-39-29/h2-10,13-14,16,18-19,22,25H,11-12,15,17,20-21H2,1H3.
What are the key properties of 2-[4-(1-benzofuran-5-yl)phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-methyl-5-phenylimidazol-4-one?
2-[4-(1-benzofuran-5-yl)phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-methyl-5-phenylimidazol-4-one has a molecular weight of 517.63 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-benzofuran-5-yl)phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-methyl-5-phenylimidazol-4-one is sourced from PubChem (CID 131999283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).