2-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-3-[3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2H-pyrrol-5-one

C23H26N2O6 — CID 4912506

IUPAC2-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-3-[3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2H-pyrrol-5-one
SMILESCOc1ccc(C2C(C(=O)C=Cc3ccco3)=C(O)C(=O)N2CCN(C)C)cc1OC
InChIInChI=1S/C23H26N2O6/c1-24(2)11-12-25-21(15-7-10-18(29-3)19(14-15)30-4)20(22(27)23(25)28)17(26)9-8-16-6-5-13-31-16/h5-10,13-14,21,27H,11-12H2,1-4H3
InChIKeyJKMWEKKWSYORKI-UHFFFAOYSA-N
MW426.47 g/mol
LogP2.84
Rot. Bonds9

About 2-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-3-[3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2H-pyrrol-5-one

2-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-3-[3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2H-pyrrol-5-one (PubChem CID 4912506) has the molecular formula C23H26N2O6 and a molecular weight of 426.47 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-3-[3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-3-[3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2H-pyrrol-5-one
PubChem CID4912506
Molecular FormulaC23H26N2O6
Molecular Weight426.47 g/mol
Exact Mass426.18
IUPAC Name2-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-3-[3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2H-pyrrol-5-one
SMILESCOc1ccc(C2C(C(=O)C=Cc3ccco3)=C(O)C(=O)N2CCN(C)C)cc1OC
InChIInChI=1S/C23H26N2O6/c1-24(2)11-12-25-21(15-7-10-18(29-3)19(14-15)30-4)20(22(27)23(25)28)17(26)9-8-16-6-5-13-31-16/h5-10,13-14,21,27H,11-12H2,1-4H3
InChIKeyJKMWEKKWSYORKI-UHFFFAOYSA-N
XLogP2.84
TPSA92.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[1-[2-(dimethylamino)ethyl]-3-[3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate
CID 4895275
1-[2-(dimethylamino)ethyl]-3-[3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 4899009
1-[2-(dimethylamino)ethyl]-2-(furan-2-yl)-3-[3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2H-pyrrol-5-one
CID 4894250
2-(4-ethoxy-3-methoxyphenyl)-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-1-(2-pyrrolidin-1-ylethyl)-2H-pyrrol-5-one
CID 110276618
1-[2-(dimethylamino)ethyl]-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one
CID 18829313
1-[3-(dimethylamino)propyl]-2-(3-fluorophenyl)-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2H-pyrrol-5-one
CID 6236777
3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2-(3-methoxy-4-propoxyphenyl)-1-methyl-2H-pyrrol-5-one
CID 110276543
1-[3-(dimethylamino)propyl]-2-(furan-2-yl)-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2H-pyrrol-5-one
CID 6227051
2-(4-ethoxy-3-methoxyphenyl)-3-[3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one
CID 71962860
(2R)-2-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 1322015
1-[3-(dimethylamino)propyl]-2-(2-fluorophenyl)-3-[3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2H-pyrrol-5-one
CID 4898218
1-[3-(dimethylamino)propyl]-2-(2-fluorophenyl)-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2H-pyrrol-5-one
CID 6226567

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-3-[3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2H-pyrrol-5-one?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-3-[3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2H-pyrrol-5-one (CID 4912506) is 2-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-3-[3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-3-[3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-3-[3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2H-pyrrol-5-one is COc1ccc(C2C(C(=O)C=Cc3ccco3)=C(O)C(=O)N2CCN(C)C)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-3-[3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2H-pyrrol-5-one?
The InChIKey is JKMWEKKWSYORKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O6/c1-24(2)11-12-25-21(15-7-10-18(29-3)19(14-15)30-4)20(22(27)23(25)28)17(26)9-8-16-6-5-13-31-16/h5-10,13-14,21,27H,11-12H2,1-4H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-3-[3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2H-pyrrol-5-one?
2-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-3-[3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 426.47 g/mol, XLogP of 2.84, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-3-[3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 4912506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).