ethyl 2-[(2,3,4,5,6-pentafluorobenzoyl)amino]benzoate

C16H10F5NO3 — CID 2165947

IUPACethyl 2-[(2,3,4,5,6-pentafluorobenzoyl)amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C16H10F5NO3/c1-2-25-16(24)7-5-3-4-6-8(7)22-15(23)9-10(17)12(19)14(21)13(20)11(9)18/h3-6H,2H2,1H3,(H,22,23)
InChIKeyVKBMFPURSITPQN-UHFFFAOYSA-N
MW359.25 g/mol
LogP3.81
Rot. Bonds4

About ethyl 2-[(2,3,4,5,6-pentafluorobenzoyl)amino]benzoate

ethyl 2-[(2,3,4,5,6-pentafluorobenzoyl)amino]benzoate (PubChem CID 2165947) has the molecular formula C16H10F5NO3 and a molecular weight of 359.25 g/mol. Its IUPAC name is ethyl 2-[(2,3,4,5,6-pentafluorobenzoyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[(2,3,4,5,6-pentafluorobenzoyl)amino]benzoate
PubChem CID2165947
Molecular FormulaC16H10F5NO3
Molecular Weight359.25 g/mol
Exact Mass359.06
IUPAC Nameethyl 2-[(2,3,4,5,6-pentafluorobenzoyl)amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C16H10F5NO3/c1-2-25-16(24)7-5-3-4-6-8(7)22-15(23)9-10(17)12(19)14(21)13(20)11(9)18/h3-6H,2H2,1H3,(H,22,23)
InChIKeyVKBMFPURSITPQN-UHFFFAOYSA-N
XLogP3.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.25
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,3,4,5,6-pentafluorobenzoyl)amino]benzoate?
The IUPAC name of ethyl 2-[(2,3,4,5,6-pentafluorobenzoyl)amino]benzoate (CID 2165947) is ethyl 2-[(2,3,4,5,6-pentafluorobenzoyl)amino]benzoate.
What is the SMILES notation for ethyl 2-[(2,3,4,5,6-pentafluorobenzoyl)amino]benzoate?
The canonical SMILES for ethyl 2-[(2,3,4,5,6-pentafluorobenzoyl)amino]benzoate is CCOC(=O)c1ccccc1NC(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of ethyl 2-[(2,3,4,5,6-pentafluorobenzoyl)amino]benzoate?
The InChIKey is VKBMFPURSITPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F5NO3/c1-2-25-16(24)7-5-3-4-6-8(7)22-15(23)9-10(17)12(19)14(21)13(20)11(9)18/h3-6H,2H2,1H3,(H,22,23).
What are the key properties of ethyl 2-[(2,3,4,5,6-pentafluorobenzoyl)amino]benzoate?
ethyl 2-[(2,3,4,5,6-pentafluorobenzoyl)amino]benzoate has a molecular weight of 359.25 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,3,4,5,6-pentafluorobenzoyl)amino]benzoate is sourced from PubChem (CID 2165947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).