4-(5-fluoro-2-methylanilino)-2-methyl-4-oxo-2-phenylbutanoic acid

C18H18FNO3 — CID 42924448

IUPAC4-(5-fluoro-2-methylanilino)-2-methyl-4-oxo-2-phenylbutanoic acid
SMILESCc1ccc(F)cc1NC(=O)CC(C)(C(=O)O)c1ccccc1
InChIInChI=1S/C18H18FNO3/c1-12-8-9-14(19)10-15(12)20-16(21)11-18(2,17(22)23)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyAPYDXHAQAAPCRM-UHFFFAOYSA-N
MW315.34 g/mol
LogP3.51
Rot. Bonds5

About 4-(5-fluoro-2-methylanilino)-2-methyl-4-oxo-2-phenylbutanoic acid

4-(5-fluoro-2-methylanilino)-2-methyl-4-oxo-2-phenylbutanoic acid (PubChem CID 42924448) has the molecular formula C18H18FNO3 and a molecular weight of 315.34 g/mol. Its IUPAC name is 4-(5-fluoro-2-methylanilino)-2-methyl-4-oxo-2-phenylbutanoic acid.

Molecular Properties

Compound Name4-(5-fluoro-2-methylanilino)-2-methyl-4-oxo-2-phenylbutanoic acid
PubChem CID42924448
Molecular FormulaC18H18FNO3
Molecular Weight315.34 g/mol
Exact Mass315.13
IUPAC Name4-(5-fluoro-2-methylanilino)-2-methyl-4-oxo-2-phenylbutanoic acid
SMILESCc1ccc(F)cc1NC(=O)CC(C)(C(=O)O)c1ccccc1
InChIInChI=1S/C18H18FNO3/c1-12-8-9-14(19)10-15(12)20-16(21)11-18(2,17(22)23)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyAPYDXHAQAAPCRM-UHFFFAOYSA-N
XLogP3.51
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-2-methylanilino)-2-methyl-4-oxo-2-phenylbutanoic acid?
The IUPAC name of 4-(5-fluoro-2-methylanilino)-2-methyl-4-oxo-2-phenylbutanoic acid (CID 42924448) is 4-(5-fluoro-2-methylanilino)-2-methyl-4-oxo-2-phenylbutanoic acid.
What is the SMILES notation for 4-(5-fluoro-2-methylanilino)-2-methyl-4-oxo-2-phenylbutanoic acid?
The canonical SMILES for 4-(5-fluoro-2-methylanilino)-2-methyl-4-oxo-2-phenylbutanoic acid is Cc1ccc(F)cc1NC(=O)CC(C)(C(=O)O)c1ccccc1.
What is the InChIKey of 4-(5-fluoro-2-methylanilino)-2-methyl-4-oxo-2-phenylbutanoic acid?
The InChIKey is APYDXHAQAAPCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO3/c1-12-8-9-14(19)10-15(12)20-16(21)11-18(2,17(22)23)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 4-(5-fluoro-2-methylanilino)-2-methyl-4-oxo-2-phenylbutanoic acid?
4-(5-fluoro-2-methylanilino)-2-methyl-4-oxo-2-phenylbutanoic acid has a molecular weight of 315.34 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-2-methylanilino)-2-methyl-4-oxo-2-phenylbutanoic acid is sourced from PubChem (CID 42924448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).