(3-fluorophenyl)methyl 4-(propanoylamino)benzoate

C17H16FNO3 — CID 1262510

IUPAC(3-fluorophenyl)methyl 4-(propanoylamino)benzoate
SMILESCCC(=O)Nc1ccc(C(=O)OCc2cccc(F)c2)cc1
InChIInChI=1S/C17H16FNO3/c1-2-16(20)19-15-8-6-13(7-9-15)17(21)22-11-12-4-3-5-14(18)10-12/h3-10H,2,11H2,1H3,(H,19,20)
InChIKeyTYJLDIJZXJZDNY-UHFFFAOYSA-N
MW301.32 g/mol
LogP3.53
Rot. Bonds5

About (3-fluorophenyl)methyl 4-(propanoylamino)benzoate

(3-fluorophenyl)methyl 4-(propanoylamino)benzoate (PubChem CID 1262510) has the molecular formula C17H16FNO3 and a molecular weight of 301.32 g/mol. Its IUPAC name is (3-fluorophenyl)methyl 4-(propanoylamino)benzoate.

Molecular Properties

Compound Name(3-fluorophenyl)methyl 4-(propanoylamino)benzoate
PubChem CID1262510
Molecular FormulaC17H16FNO3
Molecular Weight301.32 g/mol
Exact Mass301.11
IUPAC Name(3-fluorophenyl)methyl 4-(propanoylamino)benzoate
SMILESCCC(=O)Nc1ccc(C(=O)OCc2cccc(F)c2)cc1
InChIInChI=1S/C17H16FNO3/c1-2-16(20)19-15-8-6-13(7-9-15)17(21)22-11-12-4-3-5-14(18)10-12/h3-10H,2,11H2,1H3,(H,19,20)
InChIKeyTYJLDIJZXJZDNY-UHFFFAOYSA-N
XLogP3.53
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)methyl 4-(propanoylamino)benzoate?
The IUPAC name of (3-fluorophenyl)methyl 4-(propanoylamino)benzoate (CID 1262510) is (3-fluorophenyl)methyl 4-(propanoylamino)benzoate.
What is the SMILES notation for (3-fluorophenyl)methyl 4-(propanoylamino)benzoate?
The canonical SMILES for (3-fluorophenyl)methyl 4-(propanoylamino)benzoate is CCC(=O)Nc1ccc(C(=O)OCc2cccc(F)c2)cc1.
What is the InChIKey of (3-fluorophenyl)methyl 4-(propanoylamino)benzoate?
The InChIKey is TYJLDIJZXJZDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO3/c1-2-16(20)19-15-8-6-13(7-9-15)17(21)22-11-12-4-3-5-14(18)10-12/h3-10H,2,11H2,1H3,(H,19,20).
What are the key properties of (3-fluorophenyl)methyl 4-(propanoylamino)benzoate?
(3-fluorophenyl)methyl 4-(propanoylamino)benzoate has a molecular weight of 301.32 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)methyl 4-(propanoylamino)benzoate is sourced from PubChem (CID 1262510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).