1-[2-(diethylamino)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2-(4-hydroxy-3-nitrophenyl)-2H-pyrrol-5-one

C21H23N3O7 — CID 108696014

IUPAC1-[2-(diethylamino)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2-(4-hydroxy-3-nitrophenyl)-2H-pyrrol-5-one
SMILESCCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccco2)C1c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C21H23N3O7/c1-3-22(4-2)9-10-23-18(13-7-8-15(25)14(12-13)24(29)30)17(20(27)21(23)28)19(26)16-6-5-11-31-16/h5-8,11-12,18,25,27H,3-4,9-10H2,1-2H3
InChIKeyDBPQVYBXKNCVIY-UHFFFAOYSA-N
MW429.43 g/mol
LogP2.81
Rot. Bonds9

About 1-[2-(diethylamino)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2-(4-hydroxy-3-nitrophenyl)-2H-pyrrol-5-one

1-[2-(diethylamino)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2-(4-hydroxy-3-nitrophenyl)-2H-pyrrol-5-one (PubChem CID 108696014) has the molecular formula C21H23N3O7 and a molecular weight of 429.43 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2-(4-hydroxy-3-nitrophenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-[2-(diethylamino)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2-(4-hydroxy-3-nitrophenyl)-2H-pyrrol-5-one
PubChem CID108696014
Molecular FormulaC21H23N3O7
Molecular Weight429.43 g/mol
Exact Mass429.15
IUPAC Name1-[2-(diethylamino)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2-(4-hydroxy-3-nitrophenyl)-2H-pyrrol-5-one
SMILESCCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccco2)C1c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C21H23N3O7/c1-3-22(4-2)9-10-23-18(13-7-8-15(25)14(12-13)24(29)30)17(20(27)21(23)28)19(26)16-6-5-11-31-16/h5-8,11-12,18,25,27H,3-4,9-10H2,1-2H3
InChIKeyDBPQVYBXKNCVIY-UHFFFAOYSA-N
XLogP2.81
TPSA137.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-hydroxy-3-nitrophenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108696013
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(4-hydroxy-3-nitrophenyl)-2H-pyrrol-5-one
CID 108696030
1-[2-(diethylamino)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108631621
1-[2-(diethylamino)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one
CID 3388746
1-[3-(diethylamino)propyl]-3-(furan-2-carbonyl)-4-hydroxy-2-(4-iodophenyl)-2H-pyrrol-5-one
CID 3375667
1-[2-(diethylamino)ethyl]-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 3402563
(2S)-1-[3-(dimethylamino)propyl]-3-(furan-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one
CID 1316744
(2R)-1-[3-(diethylamino)propyl]-3-(furan-2-carbonyl)-4-hydroxy-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one
CID 6996907
(2R)-1-[3-(diethylamino)propyl]-3-(furan-2-carbonyl)-4-hydroxy-2-(3-propoxyphenyl)-2H-pyrrol-5-one
CID 28798406
(2S)-1-[3-(diethylamino)propyl]-3-(furan-2-carbonyl)-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one
CID 1081115
1-[3-(diethylamino)propyl]-3-(furan-2-carbonyl)-4-hydroxy-2-(3-methoxy-4-propoxyphenyl)-2H-pyrrol-5-one
CID 3440067
(2R)-1-[3-(diethylamino)propyl]-3-(furan-2-carbonyl)-4-hydroxy-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one
CID 28797977

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2-(4-hydroxy-3-nitrophenyl)-2H-pyrrol-5-one?
The IUPAC name of 1-[2-(diethylamino)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2-(4-hydroxy-3-nitrophenyl)-2H-pyrrol-5-one (CID 108696014) is 1-[2-(diethylamino)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2-(4-hydroxy-3-nitrophenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-[2-(diethylamino)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2-(4-hydroxy-3-nitrophenyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-[2-(diethylamino)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2-(4-hydroxy-3-nitrophenyl)-2H-pyrrol-5-one is CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccco2)C1c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[2-(diethylamino)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2-(4-hydroxy-3-nitrophenyl)-2H-pyrrol-5-one?
The InChIKey is DBPQVYBXKNCVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O7/c1-3-22(4-2)9-10-23-18(13-7-8-15(25)14(12-13)24(29)30)17(20(27)21(23)28)19(26)16-6-5-11-31-16/h5-8,11-12,18,25,27H,3-4,9-10H2,1-2H3.
What are the key properties of 1-[2-(diethylamino)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2-(4-hydroxy-3-nitrophenyl)-2H-pyrrol-5-one?
1-[2-(diethylamino)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2-(4-hydroxy-3-nitrophenyl)-2H-pyrrol-5-one has a molecular weight of 429.43 g/mol, XLogP of 2.81, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2-(4-hydroxy-3-nitrophenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108696014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).