(4-fluorophenyl)methyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate

C17H14FN3O4 — CID 15723779

IUPAC(4-fluorophenyl)methyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)Nc1nc2ccc(C(=O)OCc3ccc(F)cc3)cc2[nH]1
InChIInChI=1S/C17H14FN3O4/c1-24-17(23)21-16-19-13-7-4-11(8-14(13)20-16)15(22)25-9-10-2-5-12(18)6-3-10/h2-8H,9H2,1H3,(H2,19,20,21,23)
InChIKeyLABZQIVHXFSKFA-UHFFFAOYSA-N
MW343.31 g/mol
LogP3.24
Rot. Bonds4

About (4-fluorophenyl)methyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate

(4-fluorophenyl)methyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate (PubChem CID 15723779) has the molecular formula C17H14FN3O4 and a molecular weight of 343.31 g/mol. Its IUPAC name is (4-fluorophenyl)methyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate
PubChem CID15723779
Molecular FormulaC17H14FN3O4
Molecular Weight343.31 g/mol
Exact Mass343.10
IUPAC Name(4-fluorophenyl)methyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)Nc1nc2ccc(C(=O)OCc3ccc(F)cc3)cc2[nH]1
InChIInChI=1S/C17H14FN3O4/c1-24-17(23)21-16-19-13-7-4-11(8-14(13)20-16)15(22)25-9-10-2-5-12(18)6-3-10/h2-8H,9H2,1H3,(H2,19,20,21,23)
InChIKeyLABZQIVHXFSKFA-UHFFFAOYSA-N
XLogP3.24
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate?
The IUPAC name of (4-fluorophenyl)methyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate (CID 15723779) is (4-fluorophenyl)methyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for (4-fluorophenyl)methyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate?
The canonical SMILES for (4-fluorophenyl)methyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate is COC(=O)Nc1nc2ccc(C(=O)OCc3ccc(F)cc3)cc2[nH]1.
What is the InChIKey of (4-fluorophenyl)methyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate?
The InChIKey is LABZQIVHXFSKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O4/c1-24-17(23)21-16-19-13-7-4-11(8-14(13)20-16)15(22)25-9-10-2-5-12(18)6-3-10/h2-8H,9H2,1H3,(H2,19,20,21,23).
What are the key properties of (4-fluorophenyl)methyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate?
(4-fluorophenyl)methyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate has a molecular weight of 343.31 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 15723779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).