4-(2-benzoyl-4-fluoroanilino)-4-oxobutanoic acid

C17H14FNO4 — CID 167845601

IUPAC4-(2-benzoyl-4-fluoroanilino)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc(F)cc1C(=O)c1ccccc1
InChIInChI=1S/C17H14FNO4/c18-12-6-7-14(19-15(20)8-9-16(21)22)13(10-12)17(23)11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,19,20)(H,21,22)
InChIKeyFMSRVSYDXGRLLQ-UHFFFAOYSA-N
MW315.30 g/mol
LogP2.86
Rot. Bonds6

About 4-(2-benzoyl-4-fluoroanilino)-4-oxobutanoic acid

4-(2-benzoyl-4-fluoroanilino)-4-oxobutanoic acid (PubChem CID 167845601) has the molecular formula C17H14FNO4 and a molecular weight of 315.30 g/mol. Its IUPAC name is 4-(2-benzoyl-4-fluoroanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-benzoyl-4-fluoroanilino)-4-oxobutanoic acid
PubChem CID167845601
Molecular FormulaC17H14FNO4
Molecular Weight315.30 g/mol
Exact Mass315.09
IUPAC Name4-(2-benzoyl-4-fluoroanilino)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc(F)cc1C(=O)c1ccccc1
InChIInChI=1S/C17H14FNO4/c18-12-6-7-14(19-15(20)8-9-16(21)22)13(10-12)17(23)11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,19,20)(H,21,22)
InChIKeyFMSRVSYDXGRLLQ-UHFFFAOYSA-N
XLogP2.86
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-benzoyl-4-fluoroanilino)-4-oxobutanoic acid?
The IUPAC name of 4-(2-benzoyl-4-fluoroanilino)-4-oxobutanoic acid (CID 167845601) is 4-(2-benzoyl-4-fluoroanilino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-benzoyl-4-fluoroanilino)-4-oxobutanoic acid?
The canonical SMILES for 4-(2-benzoyl-4-fluoroanilino)-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1ccc(F)cc1C(=O)c1ccccc1.
What is the InChIKey of 4-(2-benzoyl-4-fluoroanilino)-4-oxobutanoic acid?
The InChIKey is FMSRVSYDXGRLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO4/c18-12-6-7-14(19-15(20)8-9-16(21)22)13(10-12)17(23)11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,19,20)(H,21,22).
What are the key properties of 4-(2-benzoyl-4-fluoroanilino)-4-oxobutanoic acid?
4-(2-benzoyl-4-fluoroanilino)-4-oxobutanoic acid has a molecular weight of 315.30 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-benzoyl-4-fluoroanilino)-4-oxobutanoic acid is sourced from PubChem (CID 167845601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).