ethyl 3-[3-(2-fluorophenyl)propanoylamino]benzoate

C18H18FNO3 — CID 9228364

IUPACethyl 3-[3-(2-fluorophenyl)propanoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CCc2ccccc2F)c1
InChIInChI=1S/C18H18FNO3/c1-2-23-18(22)14-7-5-8-15(12-14)20-17(21)11-10-13-6-3-4-9-16(13)19/h3-9,12H,2,10-11H2,1H3,(H,20,21)
InChIKeyZCKFPSJZKKYLEV-UHFFFAOYSA-N
MW315.34 g/mol
LogP3.57
Rot. Bonds6

About ethyl 3-[3-(2-fluorophenyl)propanoylamino]benzoate

ethyl 3-[3-(2-fluorophenyl)propanoylamino]benzoate (PubChem CID 9228364) has the molecular formula C18H18FNO3 and a molecular weight of 315.34 g/mol. Its IUPAC name is ethyl 3-[3-(2-fluorophenyl)propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[3-(2-fluorophenyl)propanoylamino]benzoate
PubChem CID9228364
Molecular FormulaC18H18FNO3
Molecular Weight315.34 g/mol
Exact Mass315.13
IUPAC Nameethyl 3-[3-(2-fluorophenyl)propanoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CCc2ccccc2F)c1
InChIInChI=1S/C18H18FNO3/c1-2-23-18(22)14-7-5-8-15(12-14)20-17(21)11-10-13-6-3-4-9-16(13)19/h3-9,12H,2,10-11H2,1H3,(H,20,21)
InChIKeyZCKFPSJZKKYLEV-UHFFFAOYSA-N
XLogP3.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-[3-(2-methoxyphenyl)propanoylamino]benzoate
CID 9228232
ethyl 3-(4-aminobutanoylamino)benzoate;hydrochloride
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ethyl 3-(4-hydroxybutanoylamino)benzoate
CID 79192155
ethyl 3-[4-(methylamino)butanoylamino]benzoate;hydrochloride
CID 119692734
ethyl 3-(2-methylpropanoylamino)benzoate
CID 836905
ethyl 3-(3-oxobutanoylamino)benzoate
CID 18072873
ethyl [4-[[3-[3-(2-fluorophenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] carbonate
CID 108932149
ethyl 3-acetamidobenzoate
CID 700589
3-(2-fluorophenyl)-N-[3-(piperidine-1-carbonyl)phenyl]propanamide
CID 55862325
ethyl 3-[3-(1H-benzimidazol-2-yl)propanoylamino]benzoate
CID 34202274
ethyl 3-[4-(propan-2-ylamino)butanoylamino]benzoate
CID 61260963
ethyl 3-(3-cyclopentylpropanoylamino)benzoate
CID 837279

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(2-fluorophenyl)propanoylamino]benzoate?
The IUPAC name of ethyl 3-[3-(2-fluorophenyl)propanoylamino]benzoate (CID 9228364) is ethyl 3-[3-(2-fluorophenyl)propanoylamino]benzoate.
What is the SMILES notation for ethyl 3-[3-(2-fluorophenyl)propanoylamino]benzoate?
The canonical SMILES for ethyl 3-[3-(2-fluorophenyl)propanoylamino]benzoate is CCOC(=O)c1cccc(NC(=O)CCc2ccccc2F)c1.
What is the InChIKey of ethyl 3-[3-(2-fluorophenyl)propanoylamino]benzoate?
The InChIKey is ZCKFPSJZKKYLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO3/c1-2-23-18(22)14-7-5-8-15(12-14)20-17(21)11-10-13-6-3-4-9-16(13)19/h3-9,12H,2,10-11H2,1H3,(H,20,21).
What are the key properties of ethyl 3-[3-(2-fluorophenyl)propanoylamino]benzoate?
ethyl 3-[3-(2-fluorophenyl)propanoylamino]benzoate has a molecular weight of 315.34 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(2-fluorophenyl)propanoylamino]benzoate is sourced from PubChem (CID 9228364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).