methyl 4-[[(2-fluorobenzoyl)amino]carbamoyl]benzoate

C16H13FN2O4 — CID 9402667

IUPACmethyl 4-[[(2-fluorobenzoyl)amino]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NNC(=O)c2ccccc2F)cc1
InChIInChI=1S/C16H13FN2O4/c1-23-16(22)11-8-6-10(7-9-11)14(20)18-19-15(21)12-4-2-3-5-13(12)17/h2-9H,1H3,(H,18,20)(H,19,21)
InChIKeyYNOFQESNHOIYCE-UHFFFAOYSA-N
MW316.29 g/mol
LogP1.69
Rot. Bonds3

About methyl 4-[[(2-fluorobenzoyl)amino]carbamoyl]benzoate

methyl 4-[[(2-fluorobenzoyl)amino]carbamoyl]benzoate (PubChem CID 9402667) has the molecular formula C16H13FN2O4 and a molecular weight of 316.29 g/mol. Its IUPAC name is methyl 4-[[(2-fluorobenzoyl)amino]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2-fluorobenzoyl)amino]carbamoyl]benzoate
PubChem CID9402667
Molecular FormulaC16H13FN2O4
Molecular Weight316.29 g/mol
Exact Mass316.09
IUPAC Namemethyl 4-[[(2-fluorobenzoyl)amino]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NNC(=O)c2ccccc2F)cc1
InChIInChI=1S/C16H13FN2O4/c1-23-16(22)11-8-6-10(7-9-11)14(20)18-19-15(21)12-4-2-3-5-13(12)17/h2-9H,1H3,(H,18,20)(H,19,21)
InChIKeyYNOFQESNHOIYCE-UHFFFAOYSA-N
XLogP1.69
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2-fluorobenzoyl)amino]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[(2-fluorobenzoyl)amino]carbamoyl]benzoate (CID 9402667) is methyl 4-[[(2-fluorobenzoyl)amino]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[(2-fluorobenzoyl)amino]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[(2-fluorobenzoyl)amino]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)NNC(=O)c2ccccc2F)cc1.
What is the InChIKey of methyl 4-[[(2-fluorobenzoyl)amino]carbamoyl]benzoate?
The InChIKey is YNOFQESNHOIYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O4/c1-23-16(22)11-8-6-10(7-9-11)14(20)18-19-15(21)12-4-2-3-5-13(12)17/h2-9H,1H3,(H,18,20)(H,19,21).
What are the key properties of methyl 4-[[(2-fluorobenzoyl)amino]carbamoyl]benzoate?
methyl 4-[[(2-fluorobenzoyl)amino]carbamoyl]benzoate has a molecular weight of 316.29 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2-fluorobenzoyl)amino]carbamoyl]benzoate is sourced from PubChem (CID 9402667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).