2-[2-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione

C27H24ClN3O3 — CID 5344971

IUPAC2-[2-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C(/C=C/c1ccc(Cl)cc1)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIInChI=1S/C27H24ClN3O3/c28-21-10-7-19(8-11-21)9-12-24(32)30-16-13-29(14-17-30)15-18-31-26(33)22-5-1-3-20-4-2-6-23(25(20)22)27(31)34/h1-12H,13-18H2/b12-9+
InChIKeyOJXTTWDNJVYNNJ-FMIVXFBMSA-N
MW473.96 g/mol
LogP3.95
Rot. Bonds5

About 2-[2-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione

2-[2-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 5344971) has the molecular formula C27H24ClN3O3 and a molecular weight of 473.96 g/mol. Its IUPAC name is 2-[2-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
PubChem CID5344971
Molecular FormulaC27H24ClN3O3
Molecular Weight473.96 g/mol
Exact Mass473.15
IUPAC Name2-[2-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C(/C=C/c1ccc(Cl)cc1)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIInChI=1S/C27H24ClN3O3/c28-21-10-7-19(8-11-21)9-12-24(32)30-16-13-29(14-17-30)15-18-31-26(33)22-5-1-3-20-4-2-6-23(25(20)22)27(31)34/h1-12H,13-18H2/b12-9+
InChIKeyOJXTTWDNJVYNNJ-FMIVXFBMSA-N
XLogP3.95
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.96
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 2-[2-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[2-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione (CID 5344971) is 2-[2-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[2-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[2-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione is O=C(/C=C/c1ccc(Cl)cc1)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1.
What is the InChIKey of 2-[2-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is OJXTTWDNJVYNNJ-FMIVXFBMSA-N. The full InChI is InChI=1S/C27H24ClN3O3/c28-21-10-7-19(8-11-21)9-12-24(32)30-16-13-29(14-17-30)15-18-31-26(33)22-5-1-3-20-4-2-6-23(25(20)22)27(31)34/h1-12H,13-18H2/b12-9+.
What are the key properties of 2-[2-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?
2-[2-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 473.96 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 5344971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).