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

C21H24FNO4 — CID 146371021

IUPACmethyl 3-(4-fluoro-2-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
SMILESCOC(=O)c1cc(CNC(=O)OC(C)(C)C)cc(-c2ccc(F)cc2C)c1
InChIInChI=1S/C21H24FNO4/c1-13-8-17(22)6-7-18(13)15-9-14(10-16(11-15)19(24)26-5)12-23-20(25)27-21(2,3)4/h6-11H,12H2,1-5H3,(H,23,25)
InChIKeyOLLOYEDFLRSVFB-UHFFFAOYSA-N
MW373.42 g/mol
LogP4.61
Rot. Bonds4

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

methyl 3-(4-fluoro-2-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate (PubChem CID 146371021) has the molecular formula C21H24FNO4 and a molecular weight of 373.42 g/mol. Its IUPAC name is methyl 3-(4-fluoro-2-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-(4-fluoro-2-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
PubChem CID146371021
Molecular FormulaC21H24FNO4
Molecular Weight373.42 g/mol
Exact Mass373.17
IUPAC Namemethyl 3-(4-fluoro-2-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
SMILESCOC(=O)c1cc(CNC(=O)OC(C)(C)C)cc(-c2ccc(F)cc2C)c1
InChIInChI=1S/C21H24FNO4/c1-13-8-17(22)6-7-18(13)15-9-14(10-16(11-15)19(24)26-5)12-23-20(25)27-21(2,3)4/h6-11H,12H2,1-5H3,(H,23,25)
InChIKeyOLLOYEDFLRSVFB-UHFFFAOYSA-N
XLogP4.61
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-fluoro-2-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate?
The IUPAC name of methyl 3-(4-fluoro-2-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate (CID 146371021) is methyl 3-(4-fluoro-2-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate.
What is the SMILES notation for methyl 3-(4-fluoro-2-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate?
The canonical SMILES for methyl 3-(4-fluoro-2-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate is COC(=O)c1cc(CNC(=O)OC(C)(C)C)cc(-c2ccc(F)cc2C)c1.
What is the InChIKey of methyl 3-(4-fluoro-2-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate?
The InChIKey is OLLOYEDFLRSVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO4/c1-13-8-17(22)6-7-18(13)15-9-14(10-16(11-15)19(24)26-5)12-23-20(25)27-21(2,3)4/h6-11H,12H2,1-5H3,(H,23,25).
What are the key properties of methyl 3-(4-fluoro-2-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate?
methyl 3-(4-fluoro-2-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate has a molecular weight of 373.42 g/mol, XLogP of 4.61, 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-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate is sourced from PubChem (CID 146371021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).