[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate

C23H17FN4O5 — CID 5222871

IUPAC[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
SMILESCc1nc2cc(C(=O)OCC(=O)Nc3cc([N+](=O)[O-])ccc3F)ccc2n1-c1ccccc1
InChIInChI=1S/C23H17FN4O5/c1-14-25-20-11-15(7-10-21(20)27(14)16-5-3-2-4-6-16)23(30)33-13-22(29)26-19-12-17(28(31)32)8-9-18(19)24/h2-12H,13H2,1H3,(H,26,29)
InChIKeyYQZNBRAWJCMFKJ-UHFFFAOYSA-N
MW448.41 g/mol
LogP4.18
Rot. Bonds6

About [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate

[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate (PubChem CID 5222871) has the molecular formula C23H17FN4O5 and a molecular weight of 448.41 g/mol. Its IUPAC name is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
PubChem CID5222871
Molecular FormulaC23H17FN4O5
Molecular Weight448.41 g/mol
Exact Mass448.12
IUPAC Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
SMILESCc1nc2cc(C(=O)OCC(=O)Nc3cc([N+](=O)[O-])ccc3F)ccc2n1-c1ccccc1
InChIInChI=1S/C23H17FN4O5/c1-14-25-20-11-15(7-10-21(20)27(14)16-5-3-2-4-6-16)23(30)33-13-22(29)26-19-12-17(28(31)32)8-9-18(19)24/h2-12H,13H2,1H3,(H,26,29)
InChIKeyYQZNBRAWJCMFKJ-UHFFFAOYSA-N
XLogP4.18
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.41
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate?
The IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate (CID 5222871) is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate.
What is the SMILES notation for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate?
The canonical SMILES for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate is Cc1nc2cc(C(=O)OCC(=O)Nc3cc([N+](=O)[O-])ccc3F)ccc2n1-c1ccccc1.
What is the InChIKey of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate?
The InChIKey is YQZNBRAWJCMFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4O5/c1-14-25-20-11-15(7-10-21(20)27(14)16-5-3-2-4-6-16)23(30)33-13-22(29)26-19-12-17(28(31)32)8-9-18(19)24/h2-12H,13H2,1H3,(H,26,29).
What are the key properties of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate?
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate has a molecular weight of 448.41 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate is sourced from PubChem (CID 5222871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).