1-[3-(dimethylamino)propyl]-2-(3-fluorophenyl)-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2H-pyrrol-5-one

C22H23FN2O4 — CID 6236777

IUPAC1-[3-(dimethylamino)propyl]-2-(3-fluorophenyl)-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2H-pyrrol-5-one
SMILESCN(C)CCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccco2)C1c1cccc(F)c1
InChIInChI=1S/C22H23FN2O4/c1-24(2)11-5-12-25-20(15-6-3-7-16(23)14-15)19(21(27)22(25)28)18(26)10-9-17-8-4-13-29-17/h3-4,6-10,13-14,20,27H,5,11-12H2,1-2H3/b10-9+
InChIKeyJVUXKDFVYRSZHG-MDZDMXLPSA-N
MW398.43 g/mol
LogP3.35
Rot. Bonds8

About 1-[3-(dimethylamino)propyl]-2-(3-fluorophenyl)-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2H-pyrrol-5-one

1-[3-(dimethylamino)propyl]-2-(3-fluorophenyl)-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2H-pyrrol-5-one (PubChem CID 6236777) has the molecular formula C22H23FN2O4 and a molecular weight of 398.43 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-2-(3-fluorophenyl)-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-2-(3-fluorophenyl)-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2H-pyrrol-5-one
PubChem CID6236777
Molecular FormulaC22H23FN2O4
Molecular Weight398.43 g/mol
Exact Mass398.16
IUPAC Name1-[3-(dimethylamino)propyl]-2-(3-fluorophenyl)-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2H-pyrrol-5-one
SMILESCN(C)CCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccco2)C1c1cccc(F)c1
InChIInChI=1S/C22H23FN2O4/c1-24(2)11-5-12-25-20(15-6-3-7-16(23)14-15)19(21(27)22(25)28)18(26)10-9-17-8-4-13-29-17/h3-4,6-10,13-14,20,27H,5,11-12H2,1-2H3/b10-9+
InChIKeyJVUXKDFVYRSZHG-MDZDMXLPSA-N
XLogP3.35
TPSA73.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
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
1-[3-(dimethylamino)propyl]-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
CID 6225405
1-[2-(dimethylamino)ethyl]-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one
CID 18829313
2-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-3-[3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2H-pyrrol-5-one
CID 4912506
1-[2-(dimethylamino)ethyl]-2-(furan-2-yl)-3-[3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2H-pyrrol-5-one
CID 4894250
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
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-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-hydroxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697074
2-(4-fluorophenyl)-3-[3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one
CID 4901422
1-[3-(diethylamino)propyl]-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one
CID 18829222

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-2-(3-fluorophenyl)-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2H-pyrrol-5-one?
The IUPAC name of 1-[3-(dimethylamino)propyl]-2-(3-fluorophenyl)-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2H-pyrrol-5-one (CID 6236777) is 1-[3-(dimethylamino)propyl]-2-(3-fluorophenyl)-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-2-(3-fluorophenyl)-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-2-(3-fluorophenyl)-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2H-pyrrol-5-one is CN(C)CCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccco2)C1c1cccc(F)c1.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-2-(3-fluorophenyl)-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2H-pyrrol-5-one?
The InChIKey is JVUXKDFVYRSZHG-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H23FN2O4/c1-24(2)11-5-12-25-20(15-6-3-7-16(23)14-15)19(21(27)22(25)28)18(26)10-9-17-8-4-13-29-17/h3-4,6-10,13-14,20,27H,5,11-12H2,1-2H3/b10-9+.
What are the key properties of 1-[3-(dimethylamino)propyl]-2-(3-fluorophenyl)-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2H-pyrrol-5-one?
1-[3-(dimethylamino)propyl]-2-(3-fluorophenyl)-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 398.43 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-2-(3-fluorophenyl)-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 6236777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).