1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-hydroxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one

C24H26N2O4 — CID 4697074

IUPAC1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-hydroxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
SMILESCN(C)CCCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)C1c1cccc(O)c1
InChIInChI=1S/C24H26N2O4/c1-25(2)14-7-15-26-22(18-10-6-11-19(27)16-18)21(23(29)24(26)30)20(28)13-12-17-8-4-3-5-9-17/h3-6,8-13,16,22,27,29H,7,14-15H2,1-2H3
InChIKeyRMSCXSANZZWEDQ-UHFFFAOYSA-N
MW406.48 g/mol
LogP3.32
Rot. Bonds8

About 1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-hydroxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one

1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-hydroxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (PubChem CID 4697074) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-hydroxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-hydroxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
PubChem CID4697074
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-hydroxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
SMILESCN(C)CCCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)C1c1cccc(O)c1
InChIInChI=1S/C24H26N2O4/c1-25(2)14-7-15-26-22(18-10-6-11-19(27)16-18)21(23(29)24(26)30)20(28)13-12-17-8-4-3-5-9-17/h3-6,8-13,16,22,27,29H,7,14-15H2,1-2H3
InChIKeyRMSCXSANZZWEDQ-UHFFFAOYSA-N
XLogP3.32
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.32
H-Bond Donors ≤ 52
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]-4-hydroxy-2-(3-pentoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6189825
1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-hydroxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6189943
1-[3-(dimethylamino)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6189797
2-(4-butoxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697062
1-[3-(dimethylamino)propyl]-2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6189829
1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2-(3-propoxyphenyl)-2H-pyrrol-5-one
CID 4697225
1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-methylphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697191
2-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697190
1-[2-(dimethylamino)ethyl]-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697206
2-(4-tert-butylphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6189947
1-[3-(diethylamino)propyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2-(3-propoxyphenyl)-2H-pyrrol-5-one
CID 6190313
2-(3-bromophenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697143

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-hydroxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?
The IUPAC name of 1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-hydroxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (CID 4697074) is 1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-hydroxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-hydroxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-hydroxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is CN(C)CCCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)C1c1cccc(O)c1.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-hydroxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?
The InChIKey is RMSCXSANZZWEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-25(2)14-7-15-26-22(18-10-6-11-19(27)16-18)21(23(29)24(26)30)20(28)13-12-17-8-4-3-5-9-17/h3-6,8-13,16,22,27,29H,7,14-15H2,1-2H3.
What are the key properties of 1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-hydroxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?
1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-hydroxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one has a molecular weight of 406.48 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-hydroxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4697074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).