(E)-1-(4-acetylpiperazin-1-yl)-3-[4-[4-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-chloro-3-(5-ethoxy-3,4-dihydro-1,2-benzodioxin-8-yl)phenyl]sulfanyl-3-chloro-2-(5-ethoxy-3,4-dihydro-1,2-benzodioxin-8-yl)phenyl]prop-2-en-1-one

C50H52Cl2N4O10S — CID 22498270

About (E)-1-(4-acetylpiperazin-1-yl)-3-[4-[4-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-chloro-3-(5-ethoxy-3,4-dihydro-1,2-benzodioxin-8-yl)phenyl]sulfanyl-3-chloro-2-(5-ethoxy-3,4-dihydro-1,2-benzodioxin-8-yl)phenyl]prop-2-en-1-one

(E)-1-(4-acetylpiperazin-1-yl)-3-[4-[4-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-chloro-3-(5-ethoxy-3,4-dihydro-1,2-benzodioxin-8-yl)phenyl]sulfanyl-3-chloro-2-(5-ethoxy-3,4-dihydro-1,2-benzodioxin-8-yl)phenyl]prop-2-en-1-one (PubChem CID 22498270) has the molecular formula C50H52Cl2N4O10S and a molecular weight of 971.96 g/mol. Its IUPAC name is (E)-1-(4-acetylpiperazin-1-yl)-3-[4-[4-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-chloro-3-(5-ethoxy-3,4-dihydro-1,2-benzodioxin-8-yl)phenyl]sulfanyl-3-chloro-2-(5-ethoxy-3,4-dihydro-1,2-benzodioxin-8-yl)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-(4-acetylpiperazin-1-yl)-3-[4-[4-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-chloro-3-(5-ethoxy-3,4-dihydro-1,2-benzodioxin-8-yl)phenyl]sulfanyl-3-chloro-2-(5-ethoxy-3,4-dihydro-1,2-benzodioxin-8-yl)phenyl]prop-2-en-1-one
• PubChem CID: 22498270
• Molecular Formula: C50H52Cl2N4O10S
• Molecular Weight: 971.96 g/mol
• Exact Mass: 970.28
• IUPAC Name: (E)-1-(4-acetylpiperazin-1-yl)-3-[4-[4-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-chloro-3-(5-ethoxy-3,4-dihydro-1,2-benzodioxin-8-yl)phenyl]sulfanyl-3-chloro-2-(5-ethoxy-3,4-dihydro-1,2-benzodioxin-8-yl)phenyl]prop-2-en-1-one
• SMILES: CCOc1ccc(-c2c(/C=C/C(=O)N3CCN(C(C)=O)CC3)ccc(Sc3ccc(/C=C/C(=O)N4CCN(C(C)=O)CC4)c(-c4ccc(OCC)c5c4OOCC5)c3Cl)c2Cl)c2c1CCOO2
• InChI: InChI=1S/C50H52Cl2N4O10S/c1-5-61-39-13-11-37(49-35(39)19-29-63-65-49)45-33(9-17-43(59)55-25-21-53(22-26-55)31(3)57)7-15-41(47(45)51)67-42-16-8-34(10-18-44(60)56-27-23-54(24-28-56)32(4)58)46(48(42)52)38-12-14-40(62-6-2)36-20-30-64-66-50(36)38/h7-18H,5-6,19-30H2,1-4H3/b17-9+,18-10+
• InChIKey: BJWFODAFVLEKCI-BEQMOXJMSA-N
• XLogP: 8.42
• TPSA: 136.62 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	971.96
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-acetylpiperazin-1-yl)-3-[4-[4-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-chloro-3-(5-ethoxy-3,4-dihydro-1,2-benzodioxin-8-yl)phenyl]sulfanyl-3-chloro-2-(5-ethoxy-3,4-dihydro-1,2-benzodioxin-8-yl)phenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-(4-acetylpiperazin-1-yl)-3-[4-[4-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-chloro-3-(5-ethoxy-3,4-dihydro-1,2-benzodioxin-8-yl)phenyl]sulfanyl-3-chloro-2-(5-ethoxy-3,4-dihydro-1,2-benzodioxin-8-yl)phenyl]prop-2-en-1-one (CID 22498270) is (E)-1-(4-acetylpiperazin-1-yl)-3-[4-[4-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-chloro-3-(5-ethoxy-3,4-dihydro-1,2-benzodioxin-8-yl)phenyl]sulfanyl-3-chloro-2-(5-ethoxy-3,4-dihydro-1,2-benzodioxin-8-yl)phenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-(4-acetylpiperazin-1-yl)-3-[4-[4-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-chloro-3-(5-ethoxy-3,4-dihydro-1,2-benzodioxin-8-yl)phenyl]sulfanyl-3-chloro-2-(5-ethoxy-3,4-dihydro-1,2-benzodioxin-8-yl)phenyl]prop-2-en-1-one?

The canonical SMILES for (E)-1-(4-acetylpiperazin-1-yl)-3-[4-[4-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-chloro-3-(5-ethoxy-3,4-dihydro-1,2-benzodioxin-8-yl)phenyl]sulfanyl-3-chloro-2-(5-ethoxy-3,4-dihydro-1,2-benzodioxin-8-yl)phenyl]prop-2-en-1-one is CCOc1ccc(-c2c(/C=C/C(=O)N3CCN(C(C)=O)CC3)ccc(Sc3ccc(/C=C/C(=O)N4CCN(C(C)=O)CC4)c(-c4ccc(OCC)c5c4OOCC5)c3Cl)c2Cl)c2c1CCOO2.

What is the InChIKey of (E)-1-(4-acetylpiperazin-1-yl)-3-[4-[4-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-chloro-3-(5-ethoxy-3,4-dihydro-1,2-benzodioxin-8-yl)phenyl]sulfanyl-3-chloro-2-(5-ethoxy-3,4-dihydro-1,2-benzodioxin-8-yl)phenyl]prop-2-en-1-one?

The InChIKey is BJWFODAFVLEKCI-BEQMOXJMSA-N. The full InChI is InChI=1S/C50H52Cl2N4O10S/c1-5-61-39-13-11-37(49-35(39)19-29-63-65-49)45-33(9-17-43(59)55-25-21-53(22-26-55)31(3)57)7-15-41(47(45)51)67-42-16-8-34(10-18-44(60)56-27-23-54(24-28-56)32(4)58)46(48(42)52)38-12-14-40(62-6-2)36-20-30-64-66-50(36)38/h7-18H,5-6,19-30H2,1-4H3/b17-9+,18-10+.

What are the key properties of (E)-1-(4-acetylpiperazin-1-yl)-3-[4-[4-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-chloro-3-(5-ethoxy-3,4-dihydro-1,2-benzodioxin-8-yl)phenyl]sulfanyl-3-chloro-2-(5-ethoxy-3,4-dihydro-1,2-benzodioxin-8-yl)phenyl]prop-2-en-1-one?

(E)-1-(4-acetylpiperazin-1-yl)-3-[4-[4-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-chloro-3-(5-ethoxy-3,4-dihydro-1,2-benzodioxin-8-yl)phenyl]sulfanyl-3-chloro-2-(5-ethoxy-3,4-dihydro-1,2-benzodioxin-8-yl)phenyl]prop-2-en-1-one has a molecular weight of 971.96 g/mol, XLogP of 8.42, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(4-acetylpiperazin-1-yl)-3-[4-[4-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-chloro-3-(5-ethoxy-3,4-dihydro-1,2-benzodioxin-8-yl)phenyl]sulfanyl-3-chloro-2-(5-ethoxy-3,4-dihydro-1,2-benzodioxin-8-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 22498270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).