1-[3-(diethylamino)propyl]-4-hydroxy-2-(4-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one

C26H29N3O5 — CID 6190283

IUPAC1-[3-(diethylamino)propyl]-4-hydroxy-2-(4-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
SMILESCCN(CC)CCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H29N3O5/c1-3-27(4-2)17-8-18-28-24(20-12-14-21(15-13-20)29(33)34)23(25(31)26(28)32)22(30)16-11-19-9-6-5-7-10-19/h5-7,9-16,24,31H,3-4,8,17-18H2,1-2H3/b16-11+
InChIKeyXYEFRHMPFBQOBL-LFIBNONCSA-N
MW463.53 g/mol
LogP4.30
Rot. Bonds11

About 1-[3-(diethylamino)propyl]-4-hydroxy-2-(4-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one

1-[3-(diethylamino)propyl]-4-hydroxy-2-(4-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (PubChem CID 6190283) has the molecular formula C26H29N3O5 and a molecular weight of 463.53 g/mol. Its IUPAC name is 1-[3-(diethylamino)propyl]-4-hydroxy-2-(4-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-[3-(diethylamino)propyl]-4-hydroxy-2-(4-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
PubChem CID6190283
Molecular FormulaC26H29N3O5
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC Name1-[3-(diethylamino)propyl]-4-hydroxy-2-(4-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
SMILESCCN(CC)CCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H29N3O5/c1-3-27(4-2)17-8-18-28-24(20-12-14-21(15-13-20)29(33)34)23(25(31)26(28)32)22(30)16-11-19-9-6-5-7-10-19/h5-7,9-16,24,31H,3-4,8,17-18H2,1-2H3/b16-11+
InChIKeyXYEFRHMPFBQOBL-LFIBNONCSA-N
XLogP4.30
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-(diethylamino)ethyl]-4-hydroxy-2-(4-nitrophenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 2878373
1-[3-(diethylamino)propyl]-2-(4-ethylphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6190296
2-(4-bromophenyl)-1-[3-(diethylamino)propyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697541
1-[3-(diethylamino)propyl]-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one
CID 18829222
(2S)-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(3-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 1357283
(2S)-4-hydroxy-1-(2-hydroxyethyl)-2-(4-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 1112565
4-hydroxy-2-(4-nitrophenyl)-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697588
2-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 2878434
2-(4-bromophenyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 5345186
1-[2-(diethylamino)ethyl]-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one
CID 18829292
1-[3-(diethylamino)propyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2-pyridin-2-yl-2H-pyrrol-5-one
CID 18829078
1-[3-(diethylamino)propyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2-thiophen-2-yl-2H-pyrrol-5-one
CID 18829087

Frequently Asked Questions

What is the IUPAC name of 1-[3-(diethylamino)propyl]-4-hydroxy-2-(4-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?
The IUPAC name of 1-[3-(diethylamino)propyl]-4-hydroxy-2-(4-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (CID 6190283) is 1-[3-(diethylamino)propyl]-4-hydroxy-2-(4-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.
What is the SMILES notation for 1-[3-(diethylamino)propyl]-4-hydroxy-2-(4-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?
The canonical SMILES for 1-[3-(diethylamino)propyl]-4-hydroxy-2-(4-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is CCN(CC)CCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[3-(diethylamino)propyl]-4-hydroxy-2-(4-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?
The InChIKey is XYEFRHMPFBQOBL-LFIBNONCSA-N. The full InChI is InChI=1S/C26H29N3O5/c1-3-27(4-2)17-8-18-28-24(20-12-14-21(15-13-20)29(33)34)23(25(31)26(28)32)22(30)16-11-19-9-6-5-7-10-19/h5-7,9-16,24,31H,3-4,8,17-18H2,1-2H3/b16-11+.
What are the key properties of 1-[3-(diethylamino)propyl]-4-hydroxy-2-(4-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?
1-[3-(diethylamino)propyl]-4-hydroxy-2-(4-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one has a molecular weight of 463.53 g/mol, XLogP of 4.30, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(diethylamino)propyl]-4-hydroxy-2-(4-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is sourced from PubChem (CID 6190283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).