methyl 3-(4-fluorophenyl)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate

C21H24FNO5 — CID 122623277

IUPACmethyl 3-(4-fluorophenyl)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate
SMILESCOC(=O)c1ccc(OCCNC(=O)OC(C)(C)C)c(-c2ccc(F)cc2)c1
InChIInChI=1S/C21H24FNO5/c1-21(2,3)28-20(25)23-11-12-27-18-10-7-15(19(24)26-4)13-17(18)14-5-8-16(22)9-6-14/h5-10,13H,11-12H2,1-4H3,(H,23,25)
InChIKeyHEGZMPKBDJGCLS-UHFFFAOYSA-N
MW389.42 g/mol
LogP4.18
Rot. Bonds6

About methyl 3-(4-fluorophenyl)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate

methyl 3-(4-fluorophenyl)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate (PubChem CID 122623277) has the molecular formula C21H24FNO5 and a molecular weight of 389.42 g/mol. Its IUPAC name is methyl 3-(4-fluorophenyl)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-(4-fluorophenyl)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate
PubChem CID122623277
Molecular FormulaC21H24FNO5
Molecular Weight389.42 g/mol
Exact Mass389.16
IUPAC Namemethyl 3-(4-fluorophenyl)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate
SMILESCOC(=O)c1ccc(OCCNC(=O)OC(C)(C)C)c(-c2ccc(F)cc2)c1
InChIInChI=1S/C21H24FNO5/c1-21(2,3)28-20(25)23-11-12-27-18-10-7-15(19(24)26-4)13-17(18)14-5-8-16(22)9-6-14/h5-10,13H,11-12H2,1-4H3,(H,23,25)
InChIKeyHEGZMPKBDJGCLS-UHFFFAOYSA-N
XLogP4.18
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-(4-fluorophenyl)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]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-fluorophenyl)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate?
The IUPAC name of methyl 3-(4-fluorophenyl)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate (CID 122623277) is methyl 3-(4-fluorophenyl)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate.
What is the SMILES notation for methyl 3-(4-fluorophenyl)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate?
The canonical SMILES for methyl 3-(4-fluorophenyl)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate is COC(=O)c1ccc(OCCNC(=O)OC(C)(C)C)c(-c2ccc(F)cc2)c1.
What is the InChIKey of methyl 3-(4-fluorophenyl)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate?
The InChIKey is HEGZMPKBDJGCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO5/c1-21(2,3)28-20(25)23-11-12-27-18-10-7-15(19(24)26-4)13-17(18)14-5-8-16(22)9-6-14/h5-10,13H,11-12H2,1-4H3,(H,23,25).
What are the key properties of methyl 3-(4-fluorophenyl)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate?
methyl 3-(4-fluorophenyl)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate has a molecular weight of 389.42 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-fluorophenyl)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate is sourced from PubChem (CID 122623277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).