methyl 3-(4-fluoro-2,5-dimethylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate

C22H26FNO4 — CID 146371062

IUPACmethyl 3-(4-fluoro-2,5-dimethylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
SMILESCOC(=O)c1cc(CNC(=O)OC(C)(C)C)cc(-c2cc(C)c(F)cc2C)c1
InChIInChI=1S/C22H26FNO4/c1-13-8-19(23)14(2)7-18(13)16-9-15(10-17(11-16)20(25)27-6)12-24-21(26)28-22(3,4)5/h7-11H,12H2,1-6H3,(H,24,26)
InChIKeyOZPRXMPXCXNBMG-UHFFFAOYSA-N
MW387.45 g/mol
LogP4.92
Rot. Bonds4

About methyl 3-(4-fluoro-2,5-dimethylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate

methyl 3-(4-fluoro-2,5-dimethylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate (PubChem CID 146371062) has the molecular formula C22H26FNO4 and a molecular weight of 387.45 g/mol. Its IUPAC name is methyl 3-(4-fluoro-2,5-dimethylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-(4-fluoro-2,5-dimethylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
PubChem CID146371062
Molecular FormulaC22H26FNO4
Molecular Weight387.45 g/mol
Exact Mass387.18
IUPAC Namemethyl 3-(4-fluoro-2,5-dimethylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
SMILESCOC(=O)c1cc(CNC(=O)OC(C)(C)C)cc(-c2cc(C)c(F)cc2C)c1
InChIInChI=1S/C22H26FNO4/c1-13-8-19(23)14(2)7-18(13)16-9-15(10-17(11-16)20(25)27-6)12-24-21(26)28-22(3,4)5/h7-11H,12H2,1-6H3,(H,24,26)
InChIKeyOZPRXMPXCXNBMG-UHFFFAOYSA-N
XLogP4.92
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-(4-fluoro-2,5-dimethylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate 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 methyl 3-(4-fluoro-2,5-dimethylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate?
The IUPAC name of methyl 3-(4-fluoro-2,5-dimethylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate (CID 146371062) is methyl 3-(4-fluoro-2,5-dimethylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate.
What is the SMILES notation for methyl 3-(4-fluoro-2,5-dimethylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate?
The canonical SMILES for methyl 3-(4-fluoro-2,5-dimethylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate is COC(=O)c1cc(CNC(=O)OC(C)(C)C)cc(-c2cc(C)c(F)cc2C)c1.
What is the InChIKey of methyl 3-(4-fluoro-2,5-dimethylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate?
The InChIKey is OZPRXMPXCXNBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO4/c1-13-8-19(23)14(2)7-18(13)16-9-15(10-17(11-16)20(25)27-6)12-24-21(26)28-22(3,4)5/h7-11H,12H2,1-6H3,(H,24,26).
What are the key properties of methyl 3-(4-fluoro-2,5-dimethylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate?
methyl 3-(4-fluoro-2,5-dimethylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate has a molecular weight of 387.45 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-fluoro-2,5-dimethylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate is sourced from PubChem (CID 146371062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).