(4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione

C23H18N2O7 — CID 108613413

IUPAC(4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(C2/C(=C(/O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2Cc2ccco2)c1
InChIInChI=1S/C23H18N2O7/c1-31-17-5-2-4-15(12-17)20-19(21(26)14-7-9-16(10-8-14)25(29)30)22(27)23(28)24(20)13-18-6-3-11-32-18/h2-12,20,26H,13H2,1H3/b21-19-
InChIKeyHSRIPKIDURHOHS-VZCXRCSSSA-N
MW434.40 g/mol
LogP3.82
Rot. Bonds6

About (4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione

(4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108613413) has the molecular formula C23H18N2O7 and a molecular weight of 434.40 g/mol. Its IUPAC name is (4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108613413
Molecular FormulaC23H18N2O7
Molecular Weight434.40 g/mol
Exact Mass434.11
IUPAC Name(4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(C2/C(=C(/O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2Cc2ccco2)c1
InChIInChI=1S/C23H18N2O7/c1-31-17-5-2-4-15(12-17)20-19(21(26)14-7-9-16(10-8-14)25(29)30)22(27)23(28)24(20)13-18-6-3-11-32-18/h2-12,20,26H,13H2,1H3/b21-19-
InChIKeyHSRIPKIDURHOHS-VZCXRCSSSA-N
XLogP3.82
TPSA123.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.40
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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

(5S)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 1298032
1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 3655646
(5S)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 40637419
(4E,5S)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 7082493
(4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 108712643
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 7074297
(5S)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 27304061
(5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 1295695
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 1294804
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 1294799
(4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613422
(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione
CID 108599393

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (CID 108613413) is (4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is COc1cccc(C2/C(=C(/O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2Cc2ccco2)c1.
What is the InChIKey of (4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is HSRIPKIDURHOHS-VZCXRCSSSA-N. The full InChI is InChI=1S/C23H18N2O7/c1-31-17-5-2-4-15(12-17)20-19(21(26)14-7-9-16(10-8-14)25(29)30)22(27)23(28)24(20)13-18-6-3-11-32-18/h2-12,20,26H,13H2,1H3/b21-19-.
What are the key properties of (4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
(4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 434.40 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108613413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).