methyl 2-[4-(4-fluorophenyl)butanoylamino]benzoate

C18H18FNO3 — CID 110356101

IUPACmethyl 2-[4-(4-fluorophenyl)butanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CCCc1ccc(F)cc1
InChIInChI=1S/C18H18FNO3/c1-23-18(22)15-6-2-3-7-16(15)20-17(21)8-4-5-13-9-11-14(19)12-10-13/h2-3,6-7,9-12H,4-5,8H2,1H3,(H,20,21)
InChIKeyWJYUGJFXLDNWPZ-UHFFFAOYSA-N
MW315.34 g/mol
LogP3.57
Rot. Bonds6

About methyl 2-[4-(4-fluorophenyl)butanoylamino]benzoate

methyl 2-[4-(4-fluorophenyl)butanoylamino]benzoate (PubChem CID 110356101) has the molecular formula C18H18FNO3 and a molecular weight of 315.34 g/mol. Its IUPAC name is methyl 2-[4-(4-fluorophenyl)butanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-(4-fluorophenyl)butanoylamino]benzoate
PubChem CID110356101
Molecular FormulaC18H18FNO3
Molecular Weight315.34 g/mol
Exact Mass315.13
IUPAC Namemethyl 2-[4-(4-fluorophenyl)butanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CCCc1ccc(F)cc1
InChIInChI=1S/C18H18FNO3/c1-23-18(22)15-6-2-3-7-16(15)20-17(21)8-4-5-13-9-11-14(19)12-10-13/h2-3,6-7,9-12H,4-5,8H2,1H3,(H,20,21)
InChIKeyWJYUGJFXLDNWPZ-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

methyl 2-[3-(4-fluorophenyl)propanoylamino]benzoate
CID 32989548
methyl 2-[[2-(4-fluorophenyl)acetyl]amino]benzoate
CID 798726
ethyl 2-[3-(4-fluorophenyl)propanoylamino]benzoate
CID 27844298
methyl 2-(7-aminoheptanoylamino)benzoate
CID 43579295
methyl 2-[3-(4-ethoxyphenyl)propanoylamino]benzoate
CID 19225981
methyl 2-[[2-[(4-fluorobenzoyl)amino]acetyl]amino]benzoate
CID 4999273
cyclopropyl-[(4-fluorophenyl)methyl]-[2-(2-methoxycarbonylanilino)-2-oxoethyl]azanium
CID 8904985
methyl 2-[3-(2-methoxyphenyl)propanoylamino]benzoate
CID 17360384
methyl 4-(5-phenylpentanoylamino)thiophene-3-carboxylate
CID 68688775
ethyl 2-[[5-(4-fluorophenyl)-5-oxopentanoyl]amino]benzoate
CID 110298164
methyl 2-[[2-[4-(4-fluorophenyl)-4-oxobutanoyl]oxyacetyl]amino]benzoate
CID 2390831
methyl 2-[3-(4-ethylphenoxy)propanoylamino]benzoate
CID 108795775

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-fluorophenyl)butanoylamino]benzoate?
The IUPAC name of methyl 2-[4-(4-fluorophenyl)butanoylamino]benzoate (CID 110356101) is methyl 2-[4-(4-fluorophenyl)butanoylamino]benzoate.
What is the SMILES notation for methyl 2-[4-(4-fluorophenyl)butanoylamino]benzoate?
The canonical SMILES for methyl 2-[4-(4-fluorophenyl)butanoylamino]benzoate is COC(=O)c1ccccc1NC(=O)CCCc1ccc(F)cc1.
What is the InChIKey of methyl 2-[4-(4-fluorophenyl)butanoylamino]benzoate?
The InChIKey is WJYUGJFXLDNWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO3/c1-23-18(22)15-6-2-3-7-16(15)20-17(21)8-4-5-13-9-11-14(19)12-10-13/h2-3,6-7,9-12H,4-5,8H2,1H3,(H,20,21).
What are the key properties of methyl 2-[4-(4-fluorophenyl)butanoylamino]benzoate?
methyl 2-[4-(4-fluorophenyl)butanoylamino]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 methyl 2-[4-(4-fluorophenyl)butanoylamino]benzoate is sourced from PubChem (CID 110356101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).