3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-chloro-1-(3,4-dichlorophenyl)-5-methylidenepyrrol-2-one

C23H20Cl3N3O3 — CID 89218826

IUPAC3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-chloro-1-(3,4-dichlorophenyl)-5-methylidenepyrrol-2-one
SMILESC=C1C(Cl)=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H20Cl3N3O3/c1-14-21(26)22(23(30)29(14)16-3-4-17(24)18(25)11-16)28-8-6-27(7-9-28)12-15-2-5-19-20(10-15)32-13-31-19/h2-5,10-11H,1,6-9,12-13H2
InChIKeyTWUFDJOFEWYFCW-UHFFFAOYSA-N
MW492.79 g/mol
LogP4.85
Rot. Bonds4

About 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-chloro-1-(3,4-dichlorophenyl)-5-methylidenepyrrol-2-one

3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-chloro-1-(3,4-dichlorophenyl)-5-methylidenepyrrol-2-one (PubChem CID 89218826) has the molecular formula C23H20Cl3N3O3 and a molecular weight of 492.79 g/mol. Its IUPAC name is 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-chloro-1-(3,4-dichlorophenyl)-5-methylidenepyrrol-2-one.

Molecular Properties

Compound Name3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-chloro-1-(3,4-dichlorophenyl)-5-methylidenepyrrol-2-one
PubChem CID89218826
Molecular FormulaC23H20Cl3N3O3
Molecular Weight492.79 g/mol
Exact Mass491.06
IUPAC Name3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-chloro-1-(3,4-dichlorophenyl)-5-methylidenepyrrol-2-one
SMILESC=C1C(Cl)=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H20Cl3N3O3/c1-14-21(26)22(23(30)29(14)16-3-4-17(24)18(25)11-16)28-8-6-27(7-9-28)12-15-2-5-19-20(10-15)32-13-31-19/h2-5,10-11H,1,6-9,12-13H2
InChIKeyTWUFDJOFEWYFCW-UHFFFAOYSA-N
XLogP4.85
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.79
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-chloro-1-(3,4-dichlorophenyl)-5-methylidenepyrrol-2-one?
The IUPAC name of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-chloro-1-(3,4-dichlorophenyl)-5-methylidenepyrrol-2-one (CID 89218826) is 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-chloro-1-(3,4-dichlorophenyl)-5-methylidenepyrrol-2-one.
What is the SMILES notation for 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-chloro-1-(3,4-dichlorophenyl)-5-methylidenepyrrol-2-one?
The canonical SMILES for 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-chloro-1-(3,4-dichlorophenyl)-5-methylidenepyrrol-2-one is C=C1C(Cl)=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-chloro-1-(3,4-dichlorophenyl)-5-methylidenepyrrol-2-one?
The InChIKey is TWUFDJOFEWYFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl3N3O3/c1-14-21(26)22(23(30)29(14)16-3-4-17(24)18(25)11-16)28-8-6-27(7-9-28)12-15-2-5-19-20(10-15)32-13-31-19/h2-5,10-11H,1,6-9,12-13H2.
What are the key properties of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-chloro-1-(3,4-dichlorophenyl)-5-methylidenepyrrol-2-one?
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-chloro-1-(3,4-dichlorophenyl)-5-methylidenepyrrol-2-one has a molecular weight of 492.79 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-chloro-1-(3,4-dichlorophenyl)-5-methylidenepyrrol-2-one is sourced from PubChem (CID 89218826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).