ethyl N-[4-[[(4-fluorobenzoyl)amino]carbamoyl]phenyl]carbamate

C17H16FN3O4 — CID 9038153

IUPACethyl N-[4-[[(4-fluorobenzoyl)amino]carbamoyl]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(C(=O)NNC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C17H16FN3O4/c1-2-25-17(24)19-14-9-5-12(6-10-14)16(23)21-20-15(22)11-3-7-13(18)8-4-11/h3-10H,2H2,1H3,(H,19,24)(H,20,22)(H,21,23)
InChIKeyZUTSQIJEZYSYSX-UHFFFAOYSA-N
MW345.33 g/mol
LogP2.47
Rot. Bonds4

About ethyl N-[4-[[(4-fluorobenzoyl)amino]carbamoyl]phenyl]carbamate

ethyl N-[4-[[(4-fluorobenzoyl)amino]carbamoyl]phenyl]carbamate (PubChem CID 9038153) has the molecular formula C17H16FN3O4 and a molecular weight of 345.33 g/mol. Its IUPAC name is ethyl N-[4-[[(4-fluorobenzoyl)amino]carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[[(4-fluorobenzoyl)amino]carbamoyl]phenyl]carbamate
PubChem CID9038153
Molecular FormulaC17H16FN3O4
Molecular Weight345.33 g/mol
Exact Mass345.11
IUPAC Nameethyl N-[4-[[(4-fluorobenzoyl)amino]carbamoyl]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(C(=O)NNC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C17H16FN3O4/c1-2-25-17(24)19-14-9-5-12(6-10-14)16(23)21-20-15(22)11-3-7-13(18)8-4-11/h3-10H,2H2,1H3,(H,19,24)(H,20,22)(H,21,23)
InChIKeyZUTSQIJEZYSYSX-UHFFFAOYSA-N
XLogP2.47
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 52.47
H-Bond Donors ≤ 53
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 ethyl N-[4-[[(4-fluorobenzoyl)amino]carbamoyl]phenyl]carbamate?
The IUPAC name of ethyl N-[4-[[(4-fluorobenzoyl)amino]carbamoyl]phenyl]carbamate (CID 9038153) is ethyl N-[4-[[(4-fluorobenzoyl)amino]carbamoyl]phenyl]carbamate.
What is the SMILES notation for ethyl N-[4-[[(4-fluorobenzoyl)amino]carbamoyl]phenyl]carbamate?
The canonical SMILES for ethyl N-[4-[[(4-fluorobenzoyl)amino]carbamoyl]phenyl]carbamate is CCOC(=O)Nc1ccc(C(=O)NNC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of ethyl N-[4-[[(4-fluorobenzoyl)amino]carbamoyl]phenyl]carbamate?
The InChIKey is ZUTSQIJEZYSYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O4/c1-2-25-17(24)19-14-9-5-12(6-10-14)16(23)21-20-15(22)11-3-7-13(18)8-4-11/h3-10H,2H2,1H3,(H,19,24)(H,20,22)(H,21,23).
What are the key properties of ethyl N-[4-[[(4-fluorobenzoyl)amino]carbamoyl]phenyl]carbamate?
ethyl N-[4-[[(4-fluorobenzoyl)amino]carbamoyl]phenyl]carbamate has a molecular weight of 345.33 g/mol, XLogP of 2.47, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[[(4-fluorobenzoyl)amino]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 9038153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).