[6-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid

C18H16FN3O4 — CID 54083942

IUPAC[6-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid
SMILESCN(C(=O)O)c1nc2ccc(C3(c4ccc(F)cc4)OCCO3)cc2[nH]1
InChIInChI=1S/C18H16FN3O4/c1-22(17(23)24)16-20-14-7-4-12(10-15(14)21-16)18(25-8-9-26-18)11-2-5-13(19)6-3-11/h2-7,10H,8-9H2,1H3,(H,20,21)(H,23,24)
InChIKeyMPBPOKXNDKKESH-UHFFFAOYSA-N
MW357.34 g/mol
LogP3.06
Rot. Bonds3

About [6-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid

[6-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid (PubChem CID 54083942) has the molecular formula C18H16FN3O4 and a molecular weight of 357.34 g/mol. Its IUPAC name is [6-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[6-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid
PubChem CID54083942
Molecular FormulaC18H16FN3O4
Molecular Weight357.34 g/mol
Exact Mass357.11
IUPAC Name[6-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid
SMILESCN(C(=O)O)c1nc2ccc(C3(c4ccc(F)cc4)OCCO3)cc2[nH]1
InChIInChI=1S/C18H16FN3O4/c1-22(17(23)24)16-20-14-7-4-12(10-15(14)21-16)18(25-8-9-26-18)11-2-5-13(19)6-3-11/h2-7,10H,8-9H2,1H3,(H,20,21)(H,23,24)
InChIKeyMPBPOKXNDKKESH-UHFFFAOYSA-N
XLogP3.06
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid?
The IUPAC name of [6-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid (CID 54083942) is [6-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid.
What is the SMILES notation for [6-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid?
The canonical SMILES for [6-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid is CN(C(=O)O)c1nc2ccc(C3(c4ccc(F)cc4)OCCO3)cc2[nH]1.
What is the InChIKey of [6-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid?
The InChIKey is MPBPOKXNDKKESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O4/c1-22(17(23)24)16-20-14-7-4-12(10-15(14)21-16)18(25-8-9-26-18)11-2-5-13(19)6-3-11/h2-7,10H,8-9H2,1H3,(H,20,21)(H,23,24).
What are the key properties of [6-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid?
[6-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid has a molecular weight of 357.34 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid is sourced from PubChem (CID 54083942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).