[4-(4-fluoroanilino)-4-oxobutyl] 2-(4-chlorophenyl)acetate

C18H17ClFNO3 — CID 118256647

IUPAC[4-(4-fluoroanilino)-4-oxobutyl] 2-(4-chlorophenyl)acetate
SMILESO=C(CCCOC(=O)Cc1ccc(Cl)cc1)Nc1ccc(F)cc1
InChIInChI=1S/C18H17ClFNO3/c19-14-5-3-13(4-6-14)12-18(23)24-11-1-2-17(22)21-16-9-7-15(20)8-10-16/h3-10H,1-2,11-12H2,(H,21,22)
InChIKeyBJMXWVJHQCXAMO-UHFFFAOYSA-N
MW349.79 g/mol
LogP3.98
Rot. Bonds7

About [4-(4-fluoroanilino)-4-oxobutyl] 2-(4-chlorophenyl)acetate

[4-(4-fluoroanilino)-4-oxobutyl] 2-(4-chlorophenyl)acetate (PubChem CID 118256647) has the molecular formula C18H17ClFNO3 and a molecular weight of 349.79 g/mol. Its IUPAC name is [4-(4-fluoroanilino)-4-oxobutyl] 2-(4-chlorophenyl)acetate.

Molecular Properties

Compound Name[4-(4-fluoroanilino)-4-oxobutyl] 2-(4-chlorophenyl)acetate
PubChem CID118256647
Molecular FormulaC18H17ClFNO3
Molecular Weight349.79 g/mol
Exact Mass349.09
IUPAC Name[4-(4-fluoroanilino)-4-oxobutyl] 2-(4-chlorophenyl)acetate
SMILESO=C(CCCOC(=O)Cc1ccc(Cl)cc1)Nc1ccc(F)cc1
InChIInChI=1S/C18H17ClFNO3/c19-14-5-3-13(4-6-14)12-18(23)24-11-1-2-17(22)21-16-9-7-15(20)8-10-16/h3-10H,1-2,11-12H2,(H,21,22)
InChIKeyBJMXWVJHQCXAMO-UHFFFAOYSA-N
XLogP3.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.79
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-2-(4-fluorophenyl)acetamide
CID 7027780
[2-[4-(hexanoylamino)phenyl]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 7750261
heptyl 5-(4-chloroanilino)-5-oxopentanoate
CID 91707630
heptyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate
CID 155516196
4-(4-chloro-3,5-dimethylphenoxy)-N-(4-fluorophenyl)butanamide
CID 19191108
(4-chlorophenyl)methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate
CID 7812349
[2-(3-chloroanilino)-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 7759274
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 7758895
4-(4-chlorophenyl)-N-(4-fluorophenyl)-4-oxobutanamide
CID 42029067
N-[4-(2-aminoethyl)phenyl]-2-(4-fluorophenyl)acetamide
CID 28754531
2-(4-chlorophenyl)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylacetamide
CID 8503168
[1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(4-chlorophenyl)acetate
CID 118256646

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluoroanilino)-4-oxobutyl] 2-(4-chlorophenyl)acetate?
The IUPAC name of [4-(4-fluoroanilino)-4-oxobutyl] 2-(4-chlorophenyl)acetate (CID 118256647) is [4-(4-fluoroanilino)-4-oxobutyl] 2-(4-chlorophenyl)acetate.
What is the SMILES notation for [4-(4-fluoroanilino)-4-oxobutyl] 2-(4-chlorophenyl)acetate?
The canonical SMILES for [4-(4-fluoroanilino)-4-oxobutyl] 2-(4-chlorophenyl)acetate is O=C(CCCOC(=O)Cc1ccc(Cl)cc1)Nc1ccc(F)cc1.
What is the InChIKey of [4-(4-fluoroanilino)-4-oxobutyl] 2-(4-chlorophenyl)acetate?
The InChIKey is BJMXWVJHQCXAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFNO3/c19-14-5-3-13(4-6-14)12-18(23)24-11-1-2-17(22)21-16-9-7-15(20)8-10-16/h3-10H,1-2,11-12H2,(H,21,22).
What are the key properties of [4-(4-fluoroanilino)-4-oxobutyl] 2-(4-chlorophenyl)acetate?
[4-(4-fluoroanilino)-4-oxobutyl] 2-(4-chlorophenyl)acetate has a molecular weight of 349.79 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluoroanilino)-4-oxobutyl] 2-(4-chlorophenyl)acetate is sourced from PubChem (CID 118256647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).