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

C27H28N2O5 — CID 2951366

IUPAC3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one
SMILESC=CCOc1cccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN(C)C)c1
InChIInChI=1S/C27H28N2O5/c1-4-15-33-20-11-7-10-19(16-20)24-23(26(31)27(32)29(24)14-8-13-28(2)3)25(30)22-17-18-9-5-6-12-21(18)34-22/h4-7,9-12,16-17,24,31H,1,8,13-15H2,2-3H3
InChIKeyXXPNQIIFLIZSPB-UHFFFAOYSA-N
MW460.53 g/mol
LogP4.53
Rot. Bonds10

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

3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one (PubChem CID 2951366) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is 3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one
PubChem CID2951366
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one
SMILESC=CCOc1cccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN(C)C)c1
InChIInChI=1S/C27H28N2O5/c1-4-15-33-20-11-7-10-19(16-20)24-23(26(31)27(32)29(24)14-8-13-28(2)3)25(30)22-17-18-9-5-6-12-21(18)34-22/h4-7,9-12,16-17,24,31H,1,8,13-15H2,2-3H3
InChIKeyXXPNQIIFLIZSPB-UHFFFAOYSA-N
XLogP4.53
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-[3-(2-methylpropoxy)phenyl]-2H-pyrrol-5-one
CID 108694195
3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 661074
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)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-(4-iodophenyl)-2H-pyrrol-5-one
CID 3492920
(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
4-hydroxy-3-(5-methyl-1-benzofuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one
CID 5268690
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-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 3324353
3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-(2-propan-2-yloxyethyl)-2H-pyrrol-5-one
CID 108613168

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of 3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one (CID 2951366) is 3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one is C=CCOc1cccc(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-prop-2-enoxyphenyl)-2H-pyrrol-5-one?
The InChIKey is XXPNQIIFLIZSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-4-15-33-20-11-7-10-19(16-20)24-23(26(31)27(32)29(24)14-8-13-28(2)3)25(30)22-17-18-9-5-6-12-21(18)34-22/h4-7,9-12,16-17,24,31H,1,8,13-15H2,2-3H3.
What are the key properties of 3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one?
3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 460.53 g/mol, XLogP of 4.53, 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-prop-2-enoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 2951366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).