methyl 3-[(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)carbamoyl]benzoate

C17H11F2N3O5 — CID 72720814

IUPACmethyl 3-[(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)Nc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1
InChIInChI=1S/C17H11F2N3O5/c1-25-15(24)9-4-2-3-8(5-9)14(23)22-16-20-10-6-12-13(7-11(10)21-16)27-17(18,19)26-12/h2-7H,1H3,(H2,20,21,22,23)
InChIKeyZBTJUODXIFKNPD-UHFFFAOYSA-N
MW375.29 g/mol
LogP2.92
Rot. Bonds3

About methyl 3-[(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)carbamoyl]benzoate

methyl 3-[(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)carbamoyl]benzoate (PubChem CID 72720814) has the molecular formula C17H11F2N3O5 and a molecular weight of 375.29 g/mol. Its IUPAC name is methyl 3-[(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)carbamoyl]benzoate
PubChem CID72720814
Molecular FormulaC17H11F2N3O5
Molecular Weight375.29 g/mol
Exact Mass375.07
IUPAC Namemethyl 3-[(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)Nc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1
InChIInChI=1S/C17H11F2N3O5/c1-25-15(24)9-4-2-3-8(5-9)14(23)22-16-20-10-6-12-13(7-11(10)21-16)27-17(18,19)26-12/h2-7H,1H3,(H2,20,21,22,23)
InChIKeyZBTJUODXIFKNPD-UHFFFAOYSA-N
XLogP2.92
TPSA102.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.29
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)carbamoyl]benzoate with MolForge

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Related Compounds

N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-4-(dimethylamino)benzamide
CID 72720599
N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-(dimethylamino)benzamide
CID 72720816
N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-4-methoxybenzamide
CID 72721720
N-(2,2-Difluoro-5H-1,3-dioxolo[4,5-f]benzoimidazole-6-yl)-3-methoxybenzamide
CID 72721921
N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-methoxypyridine-4-carboxamide
CID 118117109
N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-(2H-tetrazol-5-yl)benzamide
CID 118117224
N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-(difluoromethoxy)benzamide
CID 118117741
methyl N-[6-(4-{2-[3-(trifluoromethyl)phenyl]acetamido}phenoxy)-1H-1,3-benzodiazol-2-yl]carbamate
CID 17755327
N-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)benzimidazol-5-ylcarboxamide
CID 732183
1'-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one
CID 44580222
1'-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one
CID 44580223
N-(1H-benzimidazol-2-yl)-4-(difluoromethoxy)-3-methoxybenzamide
CID 2583256

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)carbamoyl]benzoate?
The IUPAC name of methyl 3-[(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)carbamoyl]benzoate (CID 72720814) is methyl 3-[(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)carbamoyl]benzoate.
What is the SMILES notation for methyl 3-[(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)carbamoyl]benzoate?
The canonical SMILES for methyl 3-[(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)carbamoyl]benzoate is COC(=O)c1cccc(C(=O)Nc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1.
What is the InChIKey of methyl 3-[(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)carbamoyl]benzoate?
The InChIKey is ZBTJUODXIFKNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F2N3O5/c1-25-15(24)9-4-2-3-8(5-9)14(23)22-16-20-10-6-12-13(7-11(10)21-16)27-17(18,19)26-12/h2-7H,1H3,(H2,20,21,22,23).
What are the key properties of methyl 3-[(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)carbamoyl]benzoate?
methyl 3-[(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)carbamoyl]benzoate has a molecular weight of 375.29 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)carbamoyl]benzoate is sourced from PubChem (CID 72720814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).