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

C28H29N3O3 — CID 118125357

IUPAC2-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethylimidazol-4-one
SMILESCC1(C)N=C(c2ccc(-c3ccc4occc4c3)cc2)N(C[C@@H]2CCN(C(=O)C3CC3)C2)C1=O
InChIInChI=1S/C28H29N3O3/c1-28(2)27(33)31(17-18-11-13-30(16-18)26(32)21-7-8-21)25(29-28)20-5-3-19(4-6-20)22-9-10-24-23(15-22)12-14-34-24/h3-6,9-10,12,14-15,18,21H,7-8,11,13,16-17H2,1-2H3/t18-/m1/s1
InChIKeyVZPOZXLWVVIOPT-GOSISDBHSA-N
MW455.56 g/mol
LogP4.73
Rot. Bonds5

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

2-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethylimidazol-4-one (PubChem CID 118125357) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is 2-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethylimidazol-4-one.

Molecular Properties

Compound Name2-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethylimidazol-4-one
PubChem CID118125357
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Name2-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethylimidazol-4-one
SMILESCC1(C)N=C(c2ccc(-c3ccc4occc4c3)cc2)N(C[C@@H]2CCN(C(=O)C3CC3)C2)C1=O
InChIInChI=1S/C28H29N3O3/c1-28(2)27(33)31(17-18-11-13-30(16-18)26(32)21-7-8-21)25(29-28)20-5-3-19(4-6-20)22-9-10-24-23(15-22)12-14-34-24/h3-6,9-10,12,14-15,18,21H,7-8,11,13,16-17H2,1-2H3/t18-/m1/s1
InChIKeyVZPOZXLWVVIOPT-GOSISDBHSA-N
XLogP4.73
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethylimidazol-4-one?
The IUPAC name of 2-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethylimidazol-4-one (CID 118125357) is 2-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethylimidazol-4-one.
What is the SMILES notation for 2-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethylimidazol-4-one?
The canonical SMILES for 2-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethylimidazol-4-one is CC1(C)N=C(c2ccc(-c3ccc4occc4c3)cc2)N(C[C@@H]2CCN(C(=O)C3CC3)C2)C1=O.
What is the InChIKey of 2-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethylimidazol-4-one?
The InChIKey is VZPOZXLWVVIOPT-GOSISDBHSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-28(2)27(33)31(17-18-11-13-30(16-18)26(32)21-7-8-21)25(29-28)20-5-3-19(4-6-20)22-9-10-24-23(15-22)12-14-34-24/h3-6,9-10,12,14-15,18,21H,7-8,11,13,16-17H2,1-2H3/t18-/m1/s1.
What are the key properties of 2-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethylimidazol-4-one?
2-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethylimidazol-4-one has a molecular weight of 455.56 g/mol, XLogP of 4.73, 5 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-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethylimidazol-4-one is sourced from PubChem (CID 118125357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).