3-[[4-(4-chlorophenoxy)phenyl]methylidene]-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrrolidine-2,5-dione

C31H32ClN3O4 — CID 142712150

IUPAC3-[[4-(4-chlorophenoxy)phenyl]methylidene]-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrrolidine-2,5-dione
SMILESCN1CCN(CCCOc2ccc(N3C(=O)CC(=Cc4ccc(Oc5ccc(Cl)cc5)cc4)C3=O)cc2)CC1
InChIInChI=1S/C31H32ClN3O4/c1-33-16-18-34(19-17-33)15-2-20-38-27-13-7-26(8-14-27)35-30(36)22-24(31(35)37)21-23-3-9-28(10-4-23)39-29-11-5-25(32)6-12-29/h3-14,21H,2,15-20,22H2,1H3
InChIKeyNAZPNGZDQXNPEB-UHFFFAOYSA-N
MW546.07 g/mol
LogP5.50
Rot. Bonds9

About 3-[[4-(4-chlorophenoxy)phenyl]methylidene]-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrrolidine-2,5-dione

3-[[4-(4-chlorophenoxy)phenyl]methylidene]-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrrolidine-2,5-dione (PubChem CID 142712150) has the molecular formula C31H32ClN3O4 and a molecular weight of 546.07 g/mol. Its IUPAC name is 3-[[4-(4-chlorophenoxy)phenyl]methylidene]-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[[4-(4-chlorophenoxy)phenyl]methylidene]-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrrolidine-2,5-dione
PubChem CID142712150
Molecular FormulaC31H32ClN3O4
Molecular Weight546.07 g/mol
Exact Mass545.21
IUPAC Name3-[[4-(4-chlorophenoxy)phenyl]methylidene]-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrrolidine-2,5-dione
SMILESCN1CCN(CCCOc2ccc(N3C(=O)CC(=Cc4ccc(Oc5ccc(Cl)cc5)cc4)C3=O)cc2)CC1
InChIInChI=1S/C31H32ClN3O4/c1-33-16-18-34(19-17-33)15-2-20-38-27-13-7-26(8-14-27)35-30(36)22-24(31(35)37)21-23-3-9-28(10-4-23)39-29-11-5-25(32)6-12-29/h3-14,21H,2,15-20,22H2,1H3
InChIKeyNAZPNGZDQXNPEB-UHFFFAOYSA-N
XLogP5.50
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.07
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-chlorophenoxy)phenyl]methylidene]-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrrolidine-2,5-dione?
The IUPAC name of 3-[[4-(4-chlorophenoxy)phenyl]methylidene]-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrrolidine-2,5-dione (CID 142712150) is 3-[[4-(4-chlorophenoxy)phenyl]methylidene]-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[[4-(4-chlorophenoxy)phenyl]methylidene]-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrrolidine-2,5-dione?
The canonical SMILES for 3-[[4-(4-chlorophenoxy)phenyl]methylidene]-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrrolidine-2,5-dione is CN1CCN(CCCOc2ccc(N3C(=O)CC(=Cc4ccc(Oc5ccc(Cl)cc5)cc4)C3=O)cc2)CC1.
What is the InChIKey of 3-[[4-(4-chlorophenoxy)phenyl]methylidene]-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrrolidine-2,5-dione?
The InChIKey is NAZPNGZDQXNPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN3O4/c1-33-16-18-34(19-17-33)15-2-20-38-27-13-7-26(8-14-27)35-30(36)22-24(31(35)37)21-23-3-9-28(10-4-23)39-29-11-5-25(32)6-12-29/h3-14,21H,2,15-20,22H2,1H3.
What are the key properties of 3-[[4-(4-chlorophenoxy)phenyl]methylidene]-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrrolidine-2,5-dione?
3-[[4-(4-chlorophenoxy)phenyl]methylidene]-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrrolidine-2,5-dione has a molecular weight of 546.07 g/mol, XLogP of 5.50, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-chlorophenoxy)phenyl]methylidene]-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 142712150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).