(2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-methyl-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one

C25H14ClF5O5 — CID 95398643

About (2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-methyl-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one

(2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-methyl-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one (PubChem CID 95398643) has the molecular formula C25H14ClF5O5 and a molecular weight of 524.83 g/mol. Its IUPAC name is (2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-methyl-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one.

Molecular Properties

• Compound Name: (2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-methyl-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one
• PubChem CID: 95398643
• Molecular Formula: C25H14ClF5O5
• Molecular Weight: 524.83 g/mol
• Exact Mass: 524.04
• IUPAC Name: (2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-methyl-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one
• SMILES: Cc1c(OCc2c(F)c(F)c(F)c(F)c2F)ccc2c1O/C(=C\c1cc(Cl)cc3c1OCOC3)C2=O
• InChI: InChI=1S/C25H14ClF5O5/c1-10-16(34-8-15-18(27)20(29)22(31)21(30)19(15)28)3-2-14-23(32)17(36-24(10)14)6-11-4-13(26)5-12-7-33-9-35-25(11)12/h2-6H,7-9H2,1H3/b17-6-
• InChIKey: LGTSAJKEWLJFRZ-FMQZQXMHSA-N
• XLogP: 6.41
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.83
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-methyl-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one?

The IUPAC name of (2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-methyl-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one (CID 95398643) is (2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-methyl-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one.

What is the SMILES notation for (2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-methyl-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one?

The canonical SMILES for (2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-methyl-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one is Cc1c(OCc2c(F)c(F)c(F)c(F)c2F)ccc2c1O/C(=C\c1cc(Cl)cc3c1OCOC3)C2=O.

What is the InChIKey of (2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-methyl-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one?

The InChIKey is LGTSAJKEWLJFRZ-FMQZQXMHSA-N. The full InChI is InChI=1S/C25H14ClF5O5/c1-10-16(34-8-15-18(27)20(29)22(31)21(30)19(15)28)3-2-14-23(32)17(36-24(10)14)6-11-4-13(26)5-12-7-33-9-35-25(11)12/h2-6H,7-9H2,1H3/b17-6-.

What are the key properties of (2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-methyl-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one?

(2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-methyl-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one has a molecular weight of 524.83 g/mol, XLogP of 6.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-methyl-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one is sourced from PubChem (CID 95398643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).