(3Z)-3-[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-1-(2-methoxyethoxymethyl)-1-methylurea;cyclopropane;formic acid

C24H31ClF3N3O7 — CID 165399088

About (3Z)-3-[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-1-(2-methoxyethoxymethyl)-1-methylurea;cyclopropane;formic acid

(3Z)-3-[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-1-(2-methoxyethoxymethyl)-1-methylurea;cyclopropane;formic acid (PubChem CID 165399088) has the molecular formula C24H31ClF3N3O7 and a molecular weight of 565.97 g/mol. Its IUPAC name is (3Z)-3-[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-1-(2-methoxyethoxymethyl)-1-methylurea;cyclopropane;formic acid.

Molecular Properties

• Compound Name: (3Z)-3-[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-1-(2-methoxyethoxymethyl)-1-methylurea;cyclopropane;formic acid
• PubChem CID: 165399088
• Molecular Formula: C24H31ClF3N3O7
• Molecular Weight: 565.97 g/mol
• Exact Mass: 565.18
• IUPAC Name: (3Z)-3-[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-1-(2-methoxyethoxymethyl)-1-methylurea;cyclopropane;formic acid
• SMILES: C1CC1.COCCOCN(C)C(=O)/N=C(\C=O)CCC(=O)N1Cc2cc(Cl)c(C(F)(F)F)cc2C1.O=CO
• InChI: InChI=1S/C20H23ClF3N3O5.C3H6.CH2O2/c1-26(12-32-6-5-31-2)19(30)25-15(11-28)3-4-18(29)27-9-13-7-16(20(22,23)24)17(21)8-14(13)10-27;1-2-3-1;2-1-3/h7-8,11H,3-6,9-10,12H2,1-2H3;1-3H2;1H,(H,2,3)/b25-15-
• InChIKey: OFMSFZNWMZNSKN-JWLSWTATSA-N
• XLogP: 4.16
• TPSA: 125.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.97
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-1-(2-methoxyethoxymethyl)-1-methylurea;cyclopropane;formic acid?

The IUPAC name of (3Z)-3-[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-1-(2-methoxyethoxymethyl)-1-methylurea;cyclopropane;formic acid (CID 165399088) is (3Z)-3-[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-1-(2-methoxyethoxymethyl)-1-methylurea;cyclopropane;formic acid.

What is the SMILES notation for (3Z)-3-[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-1-(2-methoxyethoxymethyl)-1-methylurea;cyclopropane;formic acid?

The canonical SMILES for (3Z)-3-[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-1-(2-methoxyethoxymethyl)-1-methylurea;cyclopropane;formic acid is C1CC1.COCCOCN(C)C(=O)/N=C(\C=O)CCC(=O)N1Cc2cc(Cl)c(C(F)(F)F)cc2C1.O=CO.

What is the InChIKey of (3Z)-3-[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-1-(2-methoxyethoxymethyl)-1-methylurea;cyclopropane;formic acid?

The InChIKey is OFMSFZNWMZNSKN-JWLSWTATSA-N. The full InChI is InChI=1S/C20H23ClF3N3O5.C3H6.CH2O2/c1-26(12-32-6-5-31-2)19(30)25-15(11-28)3-4-18(29)27-9-13-7-16(20(22,23)24)17(21)8-14(13)10-27;1-2-3-1;2-1-3/h7-8,11H,3-6,9-10,12H2,1-2H3;1-3H2;1H,(H,2,3)/b25-15-;;.

What are the key properties of (3Z)-3-[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-1-(2-methoxyethoxymethyl)-1-methylurea;cyclopropane;formic acid?

(3Z)-3-[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-1-(2-methoxyethoxymethyl)-1-methylurea;cyclopropane;formic acid has a molecular weight of 565.97 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-1-(2-methoxyethoxymethyl)-1-methylurea;cyclopropane;formic acid is sourced from PubChem (CID 165399088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).