methyl 2-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]oxy]-4-fluorobenzoate

C23H27FN2O7 — CID 67228259

IUPACmethyl 2-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]oxy]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)cc1Oc1ccnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C23H27FN2O7/c1-22(2,3)32-20(28)26(21(29)33-23(4,5)6)18-13-15(10-11-25-18)31-17-12-14(24)8-9-16(17)19(27)30-7/h8-13H,1-7H3
InChIKeyGOUHWFAXWGTLCE-UHFFFAOYSA-N
MW462.47 g/mol
LogP5.48
Rot. Bonds4

About methyl 2-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]oxy]-4-fluorobenzoate

methyl 2-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]oxy]-4-fluorobenzoate (PubChem CID 67228259) has the molecular formula C23H27FN2O7 and a molecular weight of 462.47 g/mol. Its IUPAC name is methyl 2-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]oxy]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]oxy]-4-fluorobenzoate
PubChem CID67228259
Molecular FormulaC23H27FN2O7
Molecular Weight462.47 g/mol
Exact Mass462.18
IUPAC Namemethyl 2-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]oxy]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)cc1Oc1ccnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C23H27FN2O7/c1-22(2,3)32-20(28)26(21(29)33-23(4,5)6)18-13-15(10-11-25-18)31-17-12-14(24)8-9-16(17)19(27)30-7/h8-13H,1-7H3
InChIKeyGOUHWFAXWGTLCE-UHFFFAOYSA-N
XLogP5.48
TPSA104.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.47
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 2-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]oxy]-4-fluorobenzoate 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 2-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]oxy]-4-fluorobenzoate?
The IUPAC name of methyl 2-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]oxy]-4-fluorobenzoate (CID 67228259) is methyl 2-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]oxy]-4-fluorobenzoate.
What is the SMILES notation for methyl 2-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]oxy]-4-fluorobenzoate?
The canonical SMILES for methyl 2-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]oxy]-4-fluorobenzoate is COC(=O)c1ccc(F)cc1Oc1ccnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1.
What is the InChIKey of methyl 2-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]oxy]-4-fluorobenzoate?
The InChIKey is GOUHWFAXWGTLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O7/c1-22(2,3)32-20(28)26(21(29)33-23(4,5)6)18-13-15(10-11-25-18)31-17-12-14(24)8-9-16(17)19(27)30-7/h8-13H,1-7H3.
What are the key properties of methyl 2-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]oxy]-4-fluorobenzoate?
methyl 2-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]oxy]-4-fluorobenzoate has a molecular weight of 462.47 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]oxy]-4-fluorobenzoate is sourced from PubChem (CID 67228259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).