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

C26H30N2O4 — CID 4697225

IUPAC1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2-(3-propoxyphenyl)-2H-pyrrol-5-one
SMILESCCCOc1cccc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCN(C)C)c1
InChIInChI=1S/C26H30N2O4/c1-4-17-32-21-12-8-11-20(18-21)24-23(22(29)14-13-19-9-6-5-7-10-19)25(30)26(31)28(24)16-15-27(2)3/h5-14,18,24,30H,4,15-17H2,1-3H3
InChIKeyNXDCSWMZFDRZEM-UHFFFAOYSA-N
MW434.54 g/mol
LogP4.01
Rot. Bonds10

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

1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2-(3-propoxyphenyl)-2H-pyrrol-5-one (PubChem CID 4697225) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2-(3-propoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2-(3-propoxyphenyl)-2H-pyrrol-5-one
PubChem CID4697225
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Name1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2-(3-propoxyphenyl)-2H-pyrrol-5-one
SMILESCCCOc1cccc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCN(C)C)c1
InChIInChI=1S/C26H30N2O4/c1-4-17-32-21-12-8-11-20(18-21)24-23(22(29)14-13-19-9-6-5-7-10-19)25(30)26(31)28(24)16-15-27(2)3/h5-14,18,24,30H,4,15-17H2,1-3H3
InChIKeyNXDCSWMZFDRZEM-UHFFFAOYSA-N
XLogP4.01
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.01
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]-4-hydroxy-2-(3-pentoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6189825
1-[3-(diethylamino)propyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2-(3-propoxyphenyl)-2H-pyrrol-5-one
CID 6190313
4-hydroxy-1-(2-morpholin-4-ylethyl)-3-[(E)-3-phenylprop-2-enoyl]-2-(3-propoxyphenyl)-2H-pyrrol-5-one
CID 6190048
1-[2-(dimethylamino)ethyl]-2-(4-ethoxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697200
1-[2-(diethylamino)ethyl]-4-hydroxy-2-(3-methoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697329
2-(4-butoxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697062
1-[2-(dimethylamino)ethyl]-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697206
(2S)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 6996195
1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3720289
1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-hydroxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6189943
4-hydroxy-1-(2-methoxyethyl)-3-(3-phenylprop-2-enoyl)-2-(4-propoxyphenyl)-2H-pyrrol-5-one
CID 4697111
1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-hydroxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697074

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2-(3-propoxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2-(3-propoxyphenyl)-2H-pyrrol-5-one (CID 4697225) is 1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2-(3-propoxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2-(3-propoxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2-(3-propoxyphenyl)-2H-pyrrol-5-one is CCCOc1cccc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCN(C)C)c1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2-(3-propoxyphenyl)-2H-pyrrol-5-one?
The InChIKey is NXDCSWMZFDRZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-4-17-32-21-12-8-11-20(18-21)24-23(22(29)14-13-19-9-6-5-7-10-19)25(30)26(31)28(24)16-15-27(2)3/h5-14,18,24,30H,4,15-17H2,1-3H3.
What are the key properties of 1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2-(3-propoxyphenyl)-2H-pyrrol-5-one?
1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2-(3-propoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 434.54 g/mol, XLogP of 4.01, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2-(3-propoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4697225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).