methyl 2-[6-[2-(3,5-dichloro-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]acetate

C24H16Cl2FN3O4 — CID 58200335

IUPACmethyl 2-[6-[2-(3,5-dichloro-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]acetate
SMILESCOC(=O)Cc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cc(Cl)c(F)c(Cl)c3)cc2[nH]1
InChIInChI=1S/C24H16Cl2FN3O4/c1-34-21(31)11-20-28-18-7-6-12(8-19(18)29-20)24(33)15-5-3-2-4-14(15)23(32)30(24)13-9-16(25)22(27)17(26)10-13/h2-10,33H,11H2,1H3,(H,28,29)
InChIKeyVMDSTURYFLVMGQ-UHFFFAOYSA-N
MW500.31 g/mol
LogP4.58
Rot. Bonds4

About methyl 2-[6-[2-(3,5-dichloro-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]acetate

methyl 2-[6-[2-(3,5-dichloro-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]acetate (PubChem CID 58200335) has the molecular formula C24H16Cl2FN3O4 and a molecular weight of 500.31 g/mol. Its IUPAC name is methyl 2-[6-[2-(3,5-dichloro-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-[2-(3,5-dichloro-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]acetate
PubChem CID58200335
Molecular FormulaC24H16Cl2FN3O4
Molecular Weight500.31 g/mol
Exact Mass499.05
IUPAC Namemethyl 2-[6-[2-(3,5-dichloro-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]acetate
SMILESCOC(=O)Cc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cc(Cl)c(F)c(Cl)c3)cc2[nH]1
InChIInChI=1S/C24H16Cl2FN3O4/c1-34-21(31)11-20-28-18-7-6-12(8-19(18)29-20)24(33)15-5-3-2-4-14(15)23(32)30(24)13-9-16(25)22(27)17(26)10-13/h2-10,33H,11H2,1H3,(H,28,29)
InChIKeyVMDSTURYFLVMGQ-UHFFFAOYSA-N
XLogP4.58
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.31
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[2-(3,5-dichloro-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]acetate?
The IUPAC name of methyl 2-[6-[2-(3,5-dichloro-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]acetate (CID 58200335) is methyl 2-[6-[2-(3,5-dichloro-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]acetate.
What is the SMILES notation for methyl 2-[6-[2-(3,5-dichloro-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]acetate?
The canonical SMILES for methyl 2-[6-[2-(3,5-dichloro-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]acetate is COC(=O)Cc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cc(Cl)c(F)c(Cl)c3)cc2[nH]1.
What is the InChIKey of methyl 2-[6-[2-(3,5-dichloro-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]acetate?
The InChIKey is VMDSTURYFLVMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Cl2FN3O4/c1-34-21(31)11-20-28-18-7-6-12(8-19(18)29-20)24(33)15-5-3-2-4-14(15)23(32)30(24)13-9-16(25)22(27)17(26)10-13/h2-10,33H,11H2,1H3,(H,28,29).
What are the key properties of methyl 2-[6-[2-(3,5-dichloro-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]acetate?
methyl 2-[6-[2-(3,5-dichloro-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]acetate has a molecular weight of 500.31 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[2-(3,5-dichloro-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]acetate is sourced from PubChem (CID 58200335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).