(3-methylphenyl) 2-[3-(4-fluorophenyl)propanoylamino]acetate

C18H18FNO3 — CID 110670442

IUPAC(3-methylphenyl) 2-[3-(4-fluorophenyl)propanoylamino]acetate
SMILESCc1cccc(OC(=O)CNC(=O)CCc2ccc(F)cc2)c1
InChIInChI=1S/C18H18FNO3/c1-13-3-2-4-16(11-13)23-18(22)12-20-17(21)10-7-14-5-8-15(19)9-6-14/h2-6,8-9,11H,7,10,12H2,1H3,(H,20,21)
InChIKeyVIAYONQFIXJUOB-UHFFFAOYSA-N
MW315.34 g/mol
LogP2.79
Rot. Bonds6

About (3-methylphenyl) 2-[3-(4-fluorophenyl)propanoylamino]acetate

(3-methylphenyl) 2-[3-(4-fluorophenyl)propanoylamino]acetate (PubChem CID 110670442) has the molecular formula C18H18FNO3 and a molecular weight of 315.34 g/mol. Its IUPAC name is (3-methylphenyl) 2-[3-(4-fluorophenyl)propanoylamino]acetate.

Molecular Properties

Compound Name(3-methylphenyl) 2-[3-(4-fluorophenyl)propanoylamino]acetate
PubChem CID110670442
Molecular FormulaC18H18FNO3
Molecular Weight315.34 g/mol
Exact Mass315.13
IUPAC Name(3-methylphenyl) 2-[3-(4-fluorophenyl)propanoylamino]acetate
SMILESCc1cccc(OC(=O)CNC(=O)CCc2ccc(F)cc2)c1
InChIInChI=1S/C18H18FNO3/c1-13-3-2-4-16(11-13)23-18(22)12-20-17(21)10-7-14-5-8-15(19)9-6-14/h2-6,8-9,11H,7,10,12H2,1H3,(H,20,21)
InChIKeyVIAYONQFIXJUOB-UHFFFAOYSA-N
XLogP2.79
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 ≤ 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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Related Compounds

(3-methylphenyl) 2-[(4-fluorobenzoyl)amino]acetate
CID 110670410
(3-ethylphenyl) 2-[[2-(4-fluorophenyl)acetyl]amino]acetate
CID 110670877
(4-methylphenyl) 2-(3-phenylpropanoylamino)acetate
CID 110670571
(3-methylphenyl) 2-[[2-(4-methylphenoxy)acetyl]amino]acetate
CID 110670431
3-(4-fluorophenyl)-N-[(3-methoxyphenyl)methyl]propanamide
CID 43030428
(3-methylphenyl) 2-(2,2-dimethylpropanoylamino)acetate
CID 110670400
N-[2-(4-fluorophenyl)-2-oxoethyl]-2-(3-methylphenoxy)acetamide
CID 110661712
3-(4-fluorophenyl)-N-[3-(3-propan-2-yloxyphenyl)propyl]propanamide
CID 100720745
(4-fluorophenyl) 3-(4-methylphenyl)propanoate
CID 19220615
N-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-2-(3-methylphenyl)acetamide
CID 112993407
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 8911027
(3-methylphenyl) 2-[(2,3,4-trifluorobenzoyl)amino]acetate
CID 110670433

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl) 2-[3-(4-fluorophenyl)propanoylamino]acetate?
The IUPAC name of (3-methylphenyl) 2-[3-(4-fluorophenyl)propanoylamino]acetate (CID 110670442) is (3-methylphenyl) 2-[3-(4-fluorophenyl)propanoylamino]acetate.
What is the SMILES notation for (3-methylphenyl) 2-[3-(4-fluorophenyl)propanoylamino]acetate?
The canonical SMILES for (3-methylphenyl) 2-[3-(4-fluorophenyl)propanoylamino]acetate is Cc1cccc(OC(=O)CNC(=O)CCc2ccc(F)cc2)c1.
What is the InChIKey of (3-methylphenyl) 2-[3-(4-fluorophenyl)propanoylamino]acetate?
The InChIKey is VIAYONQFIXJUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO3/c1-13-3-2-4-16(11-13)23-18(22)12-20-17(21)10-7-14-5-8-15(19)9-6-14/h2-6,8-9,11H,7,10,12H2,1H3,(H,20,21).
What are the key properties of (3-methylphenyl) 2-[3-(4-fluorophenyl)propanoylamino]acetate?
(3-methylphenyl) 2-[3-(4-fluorophenyl)propanoylamino]acetate has a molecular weight of 315.34 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl) 2-[3-(4-fluorophenyl)propanoylamino]acetate is sourced from PubChem (CID 110670442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).