1-[2-(diethylamino)ethyl]-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one

C23H25N3O6 — CID 18829292

IUPAC1-[2-(diethylamino)ethyl]-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one
SMILESCCN(CC)CCN1C(=O)C(O)=C(C(=O)/C=C/c2ccco2)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H25N3O6/c1-3-24(4-2)13-14-25-21(16-7-9-17(10-8-16)26(30)31)20(22(28)23(25)29)19(27)12-11-18-6-5-15-32-18/h5-12,15,21,28H,3-4,13-14H2,1-2H3/b12-11+
InChIKeyHNATYXXAVHXRHA-VAWYXSNFSA-N
MW439.47 g/mol
LogP3.51
Rot. Bonds10

About 1-[2-(diethylamino)ethyl]-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one

1-[2-(diethylamino)ethyl]-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one (PubChem CID 18829292) has the molecular formula C23H25N3O6 and a molecular weight of 439.47 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl]-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-[2-(diethylamino)ethyl]-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one
PubChem CID18829292
Molecular FormulaC23H25N3O6
Molecular Weight439.47 g/mol
Exact Mass439.17
IUPAC Name1-[2-(diethylamino)ethyl]-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one
SMILESCCN(CC)CCN1C(=O)C(O)=C(C(=O)/C=C/c2ccco2)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H25N3O6/c1-3-24(4-2)13-14-25-21(16-7-9-17(10-8-16)26(30)31)20(22(28)23(25)29)19(27)12-11-18-6-5-15-32-18/h5-12,15,21,28H,3-4,13-14H2,1-2H3/b12-11+
InChIKeyHNATYXXAVHXRHA-VAWYXSNFSA-N
XLogP3.51
TPSA117.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)ethyl]-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one?
The IUPAC name of 1-[2-(diethylamino)ethyl]-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one (CID 18829292) is 1-[2-(diethylamino)ethyl]-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-[2-(diethylamino)ethyl]-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-[2-(diethylamino)ethyl]-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one is CCN(CC)CCN1C(=O)C(O)=C(C(=O)/C=C/c2ccco2)C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[2-(diethylamino)ethyl]-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one?
The InChIKey is HNATYXXAVHXRHA-VAWYXSNFSA-N. The full InChI is InChI=1S/C23H25N3O6/c1-3-24(4-2)13-14-25-21(16-7-9-17(10-8-16)26(30)31)20(22(28)23(25)29)19(27)12-11-18-6-5-15-32-18/h5-12,15,21,28H,3-4,13-14H2,1-2H3/b12-11+.
What are the key properties of 1-[2-(diethylamino)ethyl]-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one?
1-[2-(diethylamino)ethyl]-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one has a molecular weight of 439.47 g/mol, XLogP of 3.51, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)ethyl]-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 18829292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).