(4E,5S)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-nitrophenyl)-1-(2-piperazin-1-ylethyl)pyrrolidine-2,3-dione

C26H30N4O6 — CID 98302382

IUPAC(4E,5S)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-nitrophenyl)-1-(2-piperazin-1-ylethyl)pyrrolidine-2,3-dione
SMILESCC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCNCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C26H30N4O6/c1-17(2)36-21-9-5-19(6-10-21)24(31)22-23(18-3-7-20(8-4-18)30(34)35)29(26(33)25(22)32)16-15-28-13-11-27-12-14-28/h3-10,17,23,27,31H,11-16H2,1-2H3/b24-22+/t23-/m0/s1
InChIKeyHJIKVZBSCRXZAB-AYWGPLOBSA-N
MW494.55 g/mol
LogP2.71
Rot. Bonds8

About (4E,5S)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-nitrophenyl)-1-(2-piperazin-1-ylethyl)pyrrolidine-2,3-dione

(4E,5S)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-nitrophenyl)-1-(2-piperazin-1-ylethyl)pyrrolidine-2,3-dione (PubChem CID 98302382) has the molecular formula C26H30N4O6 and a molecular weight of 494.55 g/mol. Its IUPAC name is (4E,5S)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-nitrophenyl)-1-(2-piperazin-1-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-nitrophenyl)-1-(2-piperazin-1-ylethyl)pyrrolidine-2,3-dione
PubChem CID98302382
Molecular FormulaC26H30N4O6
Molecular Weight494.55 g/mol
Exact Mass494.22
IUPAC Name(4E,5S)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-nitrophenyl)-1-(2-piperazin-1-ylethyl)pyrrolidine-2,3-dione
SMILESCC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCNCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C26H30N4O6/c1-17(2)36-21-9-5-19(6-10-21)24(31)22-23(18-3-7-20(8-4-18)30(34)35)29(26(33)25(22)32)16-15-28-13-11-27-12-14-28/h3-10,17,23,27,31H,11-16H2,1-2H3/b24-22+/t23-/m0/s1
InChIKeyHJIKVZBSCRXZAB-AYWGPLOBSA-N
XLogP2.71
TPSA125.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of (4E,5S)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-nitrophenyl)-1-(2-piperazin-1-ylethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-nitrophenyl)-1-(2-piperazin-1-ylethyl)pyrrolidine-2,3-dione (CID 98302382) is (4E,5S)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-nitrophenyl)-1-(2-piperazin-1-ylethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-nitrophenyl)-1-(2-piperazin-1-ylethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-nitrophenyl)-1-(2-piperazin-1-ylethyl)pyrrolidine-2,3-dione is CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCNCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (4E,5S)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-nitrophenyl)-1-(2-piperazin-1-ylethyl)pyrrolidine-2,3-dione?
The InChIKey is HJIKVZBSCRXZAB-AYWGPLOBSA-N. The full InChI is InChI=1S/C26H30N4O6/c1-17(2)36-21-9-5-19(6-10-21)24(31)22-23(18-3-7-20(8-4-18)30(34)35)29(26(33)25(22)32)16-15-28-13-11-27-12-14-28/h3-10,17,23,27,31H,11-16H2,1-2H3/b24-22+/t23-/m0/s1.
What are the key properties of (4E,5S)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-nitrophenyl)-1-(2-piperazin-1-ylethyl)pyrrolidine-2,3-dione?
(4E,5S)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-nitrophenyl)-1-(2-piperazin-1-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 494.55 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-nitrophenyl)-1-(2-piperazin-1-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98302382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).