3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-[3-(2-methylpropoxy)phenyl]-2H-pyrrol-5-one

C28H32N2O5 — CID 108694195

IUPAC3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-[3-(2-methylpropoxy)phenyl]-2H-pyrrol-5-one
SMILESCC(C)COc1cccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN(C)C)c1
InChIInChI=1S/C28H32N2O5/c1-18(2)17-34-21-11-7-10-20(15-21)25-24(27(32)28(33)30(25)14-8-13-29(3)4)26(31)23-16-19-9-5-6-12-22(19)35-23/h5-7,9-12,15-16,18,25,32H,8,13-14,17H2,1-4H3
InChIKeyNCMZKTKGFXPUOD-UHFFFAOYSA-N
MW476.57 g/mol
LogP5.00
Rot. Bonds10

About 3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-[3-(2-methylpropoxy)phenyl]-2H-pyrrol-5-one

3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-[3-(2-methylpropoxy)phenyl]-2H-pyrrol-5-one (PubChem CID 108694195) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is 3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-[3-(2-methylpropoxy)phenyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-[3-(2-methylpropoxy)phenyl]-2H-pyrrol-5-one
PubChem CID108694195
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Name3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-[3-(2-methylpropoxy)phenyl]-2H-pyrrol-5-one
SMILESCC(C)COc1cccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN(C)C)c1
InChIInChI=1S/C28H32N2O5/c1-18(2)17-34-21-11-7-10-20(15-21)25-24(27(32)28(33)30(25)14-8-13-29(3)4)26(31)23-16-19-9-5-6-12-22(19)35-23/h5-7,9-12,15-16,18,25,32H,8,13-14,17H2,1-4H3
InChIKeyNCMZKTKGFXPUOD-UHFFFAOYSA-N
XLogP5.00
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one
CID 2951366
3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 661074
1-[3-(dimethylamino)propyl]-4-hydroxy-2-[3-(2-methylpropoxy)phenyl]-3-propanoyl-2H-pyrrol-5-one
CID 108694219
3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-(4-iodophenyl)-2H-pyrrol-5-one
CID 3492920
3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-2-(4-ethylphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 3487299
3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-prop-2-enoxyphenyl)-1-propyl-2H-pyrrol-5-one
CID 108664719
3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-(2-propan-2-yloxyethyl)-2H-pyrrol-5-one
CID 108613168
(2R)-3-(1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 28662166
(2R)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 40637989
3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
CID 3487292
3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-pentyl-2H-pyrrol-5-one
CID 108648601
3-(1-benzofuran-2-carbonyl)-1-[3-(diethylamino)propyl]-4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-2H-pyrrol-5-one
CID 3324347

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-[3-(2-methylpropoxy)phenyl]-2H-pyrrol-5-one?
The IUPAC name of 3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-[3-(2-methylpropoxy)phenyl]-2H-pyrrol-5-one (CID 108694195) is 3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-[3-(2-methylpropoxy)phenyl]-2H-pyrrol-5-one.
What is the SMILES notation for 3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-[3-(2-methylpropoxy)phenyl]-2H-pyrrol-5-one?
The canonical SMILES for 3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-[3-(2-methylpropoxy)phenyl]-2H-pyrrol-5-one is CC(C)COc1cccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN(C)C)c1.
What is the InChIKey of 3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-[3-(2-methylpropoxy)phenyl]-2H-pyrrol-5-one?
The InChIKey is NCMZKTKGFXPUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O5/c1-18(2)17-34-21-11-7-10-20(15-21)25-24(27(32)28(33)30(25)14-8-13-29(3)4)26(31)23-16-19-9-5-6-12-22(19)35-23/h5-7,9-12,15-16,18,25,32H,8,13-14,17H2,1-4H3.
What are the key properties of 3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-[3-(2-methylpropoxy)phenyl]-2H-pyrrol-5-one?
3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-[3-(2-methylpropoxy)phenyl]-2H-pyrrol-5-one has a molecular weight of 476.57 g/mol, XLogP of 5.00, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-[3-(2-methylpropoxy)phenyl]-2H-pyrrol-5-one is sourced from PubChem (CID 108694195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).