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

C28H34N2O4 — CID 4697062

IUPAC2-(4-butoxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
SMILESCCCCOc1ccc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCCN(C)C)cc1
InChIInChI=1S/C28H34N2O4/c1-4-5-20-34-23-15-13-22(14-16-23)26-25(24(31)17-12-21-10-7-6-8-11-21)27(32)28(33)30(26)19-9-18-29(2)3/h6-8,10-17,26,32H,4-5,9,18-20H2,1-3H3
InChIKeyWCLSZPHBBILXRM-UHFFFAOYSA-N
MW462.59 g/mol
LogP4.80
Rot. Bonds12

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

2-(4-butoxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (PubChem CID 4697062) has the molecular formula C28H34N2O4 and a molecular weight of 462.59 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(4-butoxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
PubChem CID4697062
Molecular FormulaC28H34N2O4
Molecular Weight462.59 g/mol
Exact Mass462.25
IUPAC Name2-(4-butoxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
SMILESCCCCOc1ccc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCCN(C)C)cc1
InChIInChI=1S/C28H34N2O4/c1-4-5-20-34-23-15-13-22(14-16-23)26-25(24(31)17-12-21-10-7-6-8-11-21)27(32)28(33)30(26)19-9-18-29(2)3/h6-8,10-17,26,32H,4-5,9,18-20H2,1-3H3
InChIKeyWCLSZPHBBILXRM-UHFFFAOYSA-N
XLogP4.80
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]-2-(4-ethoxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697200
4-hydroxy-1-(3-methoxypropyl)-3-[(E)-3-phenylprop-2-enoyl]-2-(4-propoxyphenyl)-2H-pyrrol-5-one
CID 6189906
2-(4-hexoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6189883
4-hydroxy-1-(2-methoxyethyl)-3-(3-phenylprop-2-enoyl)-2-(4-propoxyphenyl)-2H-pyrrol-5-one
CID 4697111
2-(4-butoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697474
1-benzyl-2-(4-hexoxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697533
1-[3-(dimethylamino)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6189797
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-hydroxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6189943
1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-hydroxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697074
1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-methylphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697191

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?
The IUPAC name of 2-(4-butoxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (CID 4697062) is 2-(4-butoxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-(4-butoxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?
The canonical SMILES for 2-(4-butoxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is CCCCOc1ccc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCCN(C)C)cc1.
What is the InChIKey of 2-(4-butoxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?
The InChIKey is WCLSZPHBBILXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O4/c1-4-5-20-34-23-15-13-22(14-16-23)26-25(24(31)17-12-21-10-7-6-8-11-21)27(32)28(33)30(26)19-9-18-29(2)3/h6-8,10-17,26,32H,4-5,9,18-20H2,1-3H3.
What are the key properties of 2-(4-butoxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?
2-(4-butoxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one has a molecular weight of 462.59 g/mol, XLogP of 4.80, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4697062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).