methyl 4-[2-fluoro-6-(methoxymethoxy)-3-piperidin-1-ylbenzoyl]benzoate

C22H24FNO5 — CID 54004565

IUPACmethyl 4-[2-fluoro-6-(methoxymethoxy)-3-piperidin-1-ylbenzoyl]benzoate
SMILESCOCOc1ccc(N2CCCCC2)c(F)c1C(=O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C22H24FNO5/c1-27-14-29-18-11-10-17(24-12-4-3-5-13-24)20(23)19(18)21(25)15-6-8-16(9-7-15)22(26)28-2/h6-11H,3-5,12-14H2,1-2H3
InChIKeyKNXXPCBCZHNAGD-UHFFFAOYSA-N
MW401.43 g/mol
LogP3.82
Rot. Bonds7

About methyl 4-[2-fluoro-6-(methoxymethoxy)-3-piperidin-1-ylbenzoyl]benzoate

methyl 4-[2-fluoro-6-(methoxymethoxy)-3-piperidin-1-ylbenzoyl]benzoate (PubChem CID 54004565) has the molecular formula C22H24FNO5 and a molecular weight of 401.43 g/mol. Its IUPAC name is methyl 4-[2-fluoro-6-(methoxymethoxy)-3-piperidin-1-ylbenzoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-fluoro-6-(methoxymethoxy)-3-piperidin-1-ylbenzoyl]benzoate
PubChem CID54004565
Molecular FormulaC22H24FNO5
Molecular Weight401.43 g/mol
Exact Mass401.16
IUPAC Namemethyl 4-[2-fluoro-6-(methoxymethoxy)-3-piperidin-1-ylbenzoyl]benzoate
SMILESCOCOc1ccc(N2CCCCC2)c(F)c1C(=O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C22H24FNO5/c1-27-14-29-18-11-10-17(24-12-4-3-5-13-24)20(23)19(18)21(25)15-6-8-16(9-7-15)22(26)28-2/h6-11H,3-5,12-14H2,1-2H3
InChIKeyKNXXPCBCZHNAGD-UHFFFAOYSA-N
XLogP3.82
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-fluoro-6-(methoxymethoxy)-3-piperidin-1-ylbenzoyl]benzoate?
The IUPAC name of methyl 4-[2-fluoro-6-(methoxymethoxy)-3-piperidin-1-ylbenzoyl]benzoate (CID 54004565) is methyl 4-[2-fluoro-6-(methoxymethoxy)-3-piperidin-1-ylbenzoyl]benzoate.
What is the SMILES notation for methyl 4-[2-fluoro-6-(methoxymethoxy)-3-piperidin-1-ylbenzoyl]benzoate?
The canonical SMILES for methyl 4-[2-fluoro-6-(methoxymethoxy)-3-piperidin-1-ylbenzoyl]benzoate is COCOc1ccc(N2CCCCC2)c(F)c1C(=O)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[2-fluoro-6-(methoxymethoxy)-3-piperidin-1-ylbenzoyl]benzoate?
The InChIKey is KNXXPCBCZHNAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO5/c1-27-14-29-18-11-10-17(24-12-4-3-5-13-24)20(23)19(18)21(25)15-6-8-16(9-7-15)22(26)28-2/h6-11H,3-5,12-14H2,1-2H3.
What are the key properties of methyl 4-[2-fluoro-6-(methoxymethoxy)-3-piperidin-1-ylbenzoyl]benzoate?
methyl 4-[2-fluoro-6-(methoxymethoxy)-3-piperidin-1-ylbenzoyl]benzoate has a molecular weight of 401.43 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-fluoro-6-(methoxymethoxy)-3-piperidin-1-ylbenzoyl]benzoate is sourced from PubChem (CID 54004565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).