2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-methylphenyl]-4-fluorophenyl]acetic acid

C20H22FNO3 — CID 58149172

IUPAC2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-methylphenyl]-4-fluorophenyl]acetic acid
SMILESCCN(Cc1cc(C)ccc1-c1cc(CC(=O)O)ccc1F)C(C)=O
InChIInChI=1S/C20H22FNO3/c1-4-22(14(3)23)12-16-9-13(2)5-7-17(16)18-10-15(11-20(24)25)6-8-19(18)21/h5-10H,4,11-12H2,1-3H3,(H,24,25)
InChIKeyWWZYDHOUZJWNCT-UHFFFAOYSA-N
MW343.40 g/mol
LogP3.80
Rot. Bonds6

About 2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-methylphenyl]-4-fluorophenyl]acetic acid

2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-methylphenyl]-4-fluorophenyl]acetic acid (PubChem CID 58149172) has the molecular formula C20H22FNO3 and a molecular weight of 343.40 g/mol. Its IUPAC name is 2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-methylphenyl]-4-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-methylphenyl]-4-fluorophenyl]acetic acid
PubChem CID58149172
Molecular FormulaC20H22FNO3
Molecular Weight343.40 g/mol
Exact Mass343.16
IUPAC Name2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-methylphenyl]-4-fluorophenyl]acetic acid
SMILESCCN(Cc1cc(C)ccc1-c1cc(CC(=O)O)ccc1F)C(C)=O
InChIInChI=1S/C20H22FNO3/c1-4-22(14(3)23)12-16-9-13(2)5-7-17(16)18-10-15(11-20(24)25)6-8-19(18)21/h5-10H,4,11-12H2,1-3H3,(H,24,25)
InChIKeyWWZYDHOUZJWNCT-UHFFFAOYSA-N
XLogP3.80
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-methylphenyl]-4-fluorophenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-methylphenyl]-4-fluorophenyl]acetic acid?
The IUPAC name of 2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-methylphenyl]-4-fluorophenyl]acetic acid (CID 58149172) is 2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-methylphenyl]-4-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-methylphenyl]-4-fluorophenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-methylphenyl]-4-fluorophenyl]acetic acid is CCN(Cc1cc(C)ccc1-c1cc(CC(=O)O)ccc1F)C(C)=O.
What is the InChIKey of 2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-methylphenyl]-4-fluorophenyl]acetic acid?
The InChIKey is WWZYDHOUZJWNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO3/c1-4-22(14(3)23)12-16-9-13(2)5-7-17(16)18-10-15(11-20(24)25)6-8-19(18)21/h5-10H,4,11-12H2,1-3H3,(H,24,25).
What are the key properties of 2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-methylphenyl]-4-fluorophenyl]acetic acid?
2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-methylphenyl]-4-fluorophenyl]acetic acid has a molecular weight of 343.40 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-methylphenyl]-4-fluorophenyl]acetic acid is sourced from PubChem (CID 58149172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).