(4-methylphenyl) 2-acetamido-3-(3-fluorophenyl)propanoate

C18H18FNO3 — CID 126842823

IUPAC(4-methylphenyl) 2-acetamido-3-(3-fluorophenyl)propanoate
SMILESCC(=O)NC(Cc1cccc(F)c1)C(=O)Oc1ccc(C)cc1
InChIInChI=1S/C18H18FNO3/c1-12-6-8-16(9-7-12)23-18(22)17(20-13(2)21)11-14-4-3-5-15(19)10-14/h3-10,17H,11H2,1-2H3,(H,20,21)
InChIKeyVSVYUIVSDFGCMO-UHFFFAOYSA-N
MW315.34 g/mol
LogP2.79
Rot. Bonds5

About (4-methylphenyl) 2-acetamido-3-(3-fluorophenyl)propanoate

(4-methylphenyl) 2-acetamido-3-(3-fluorophenyl)propanoate (PubChem CID 126842823) has the molecular formula C18H18FNO3 and a molecular weight of 315.34 g/mol. Its IUPAC name is (4-methylphenyl) 2-acetamido-3-(3-fluorophenyl)propanoate.

Molecular Properties

Compound Name(4-methylphenyl) 2-acetamido-3-(3-fluorophenyl)propanoate
PubChem CID126842823
Molecular FormulaC18H18FNO3
Molecular Weight315.34 g/mol
Exact Mass315.13
IUPAC Name(4-methylphenyl) 2-acetamido-3-(3-fluorophenyl)propanoate
SMILESCC(=O)NC(Cc1cccc(F)c1)C(=O)Oc1ccc(C)cc1
InChIInChI=1S/C18H18FNO3/c1-12-6-8-16(9-7-12)23-18(22)17(20-13(2)21)11-14-4-3-5-15(19)10-14/h3-10,17H,11H2,1-2H3,(H,20,21)
InChIKeyVSVYUIVSDFGCMO-UHFFFAOYSA-N
XLogP2.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 2-acetamido-3-(3-fluorophenyl)propanoate?
The IUPAC name of (4-methylphenyl) 2-acetamido-3-(3-fluorophenyl)propanoate (CID 126842823) is (4-methylphenyl) 2-acetamido-3-(3-fluorophenyl)propanoate.
What is the SMILES notation for (4-methylphenyl) 2-acetamido-3-(3-fluorophenyl)propanoate?
The canonical SMILES for (4-methylphenyl) 2-acetamido-3-(3-fluorophenyl)propanoate is CC(=O)NC(Cc1cccc(F)c1)C(=O)Oc1ccc(C)cc1.
What is the InChIKey of (4-methylphenyl) 2-acetamido-3-(3-fluorophenyl)propanoate?
The InChIKey is VSVYUIVSDFGCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO3/c1-12-6-8-16(9-7-12)23-18(22)17(20-13(2)21)11-14-4-3-5-15(19)10-14/h3-10,17H,11H2,1-2H3,(H,20,21).
What are the key properties of (4-methylphenyl) 2-acetamido-3-(3-fluorophenyl)propanoate?
(4-methylphenyl) 2-acetamido-3-(3-fluorophenyl)propanoate has a molecular weight of 315.34 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 2-acetamido-3-(3-fluorophenyl)propanoate is sourced from PubChem (CID 126842823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).