(3Z)-3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one

C24H15BrCl2F3NO3 — CID 126104629

About (3Z)-3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one

(3Z)-3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one (PubChem CID 126104629) has the molecular formula C24H15BrCl2F3NO3 and a molecular weight of 573.19 g/mol. Its IUPAC name is (3Z)-3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one.

Molecular Properties

• Compound Name: (3Z)-3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
• PubChem CID: 126104629
• Molecular Formula: C24H15BrCl2F3NO3
• Molecular Weight: 573.19 g/mol
• Exact Mass: 570.96
• IUPAC Name: (3Z)-3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
• SMILES: COc1cc(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)c(Br)cc1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C24H15BrCl2F3NO3/c1-33-21-7-13(18(25)10-22(21)34-11-12-2-4-15(26)9-19(12)27)6-17-16-5-3-14(24(28,29)30)8-20(16)31-23(17)32/h2-10H,11H2,1H3,(H,31,32)/b17-6-
• InChIKey: OFGHFACCQUWYFF-FMQZQXMHSA-N
• XLogP: 7.86
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.19
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one?

The IUPAC name of (3Z)-3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one (CID 126104629) is (3Z)-3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one.

What is the SMILES notation for (3Z)-3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one?

The canonical SMILES for (3Z)-3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one is COc1cc(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)c(Br)cc1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of (3Z)-3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one?

The InChIKey is OFGHFACCQUWYFF-FMQZQXMHSA-N. The full InChI is InChI=1S/C24H15BrCl2F3NO3/c1-33-21-7-13(18(25)10-22(21)34-11-12-2-4-15(26)9-19(12)27)6-17-16-5-3-14(24(28,29)30)8-20(16)31-23(17)32/h2-10H,11H2,1H3,(H,31,32)/b17-6-.

What are the key properties of (3Z)-3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one?

(3Z)-3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one has a molecular weight of 573.19 g/mol, XLogP of 7.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one is sourced from PubChem (CID 126104629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).