phenyl 3-methyl-4-piperidin-4-yloxy-1-benzofuran-2-carboxylate

C21H21NO4 — CID 71460690

IUPACphenyl 3-methyl-4-piperidin-4-yloxy-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)Oc2ccccc2)oc2cccc(OC3CCNCC3)c12
InChIInChI=1S/C21H21NO4/c1-14-19-17(24-16-10-12-22-13-11-16)8-5-9-18(19)26-20(14)21(23)25-15-6-3-2-4-7-15/h2-9,16,22H,10-13H2,1H3
InChIKeyDAYWXJHMSOCOPN-UHFFFAOYSA-N
MW351.40 g/mol
LogP4.09
Rot. Bonds4

About phenyl 3-methyl-4-piperidin-4-yloxy-1-benzofuran-2-carboxylate

phenyl 3-methyl-4-piperidin-4-yloxy-1-benzofuran-2-carboxylate (PubChem CID 71460690) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is phenyl 3-methyl-4-piperidin-4-yloxy-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namephenyl 3-methyl-4-piperidin-4-yloxy-1-benzofuran-2-carboxylate
PubChem CID71460690
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Namephenyl 3-methyl-4-piperidin-4-yloxy-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)Oc2ccccc2)oc2cccc(OC3CCNCC3)c12
InChIInChI=1S/C21H21NO4/c1-14-19-17(24-16-10-12-22-13-11-16)8-5-9-18(19)26-20(14)21(23)25-15-6-3-2-4-7-15/h2-9,16,22H,10-13H2,1H3
InChIKeyDAYWXJHMSOCOPN-UHFFFAOYSA-N
XLogP4.09
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 3-methyl-4-piperidin-4-yloxy-1-benzofuran-2-carboxylate?
The IUPAC name of phenyl 3-methyl-4-piperidin-4-yloxy-1-benzofuran-2-carboxylate (CID 71460690) is phenyl 3-methyl-4-piperidin-4-yloxy-1-benzofuran-2-carboxylate.
What is the SMILES notation for phenyl 3-methyl-4-piperidin-4-yloxy-1-benzofuran-2-carboxylate?
The canonical SMILES for phenyl 3-methyl-4-piperidin-4-yloxy-1-benzofuran-2-carboxylate is Cc1c(C(=O)Oc2ccccc2)oc2cccc(OC3CCNCC3)c12.
What is the InChIKey of phenyl 3-methyl-4-piperidin-4-yloxy-1-benzofuran-2-carboxylate?
The InChIKey is DAYWXJHMSOCOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-14-19-17(24-16-10-12-22-13-11-16)8-5-9-18(19)26-20(14)21(23)25-15-6-3-2-4-7-15/h2-9,16,22H,10-13H2,1H3.
What are the key properties of phenyl 3-methyl-4-piperidin-4-yloxy-1-benzofuran-2-carboxylate?
phenyl 3-methyl-4-piperidin-4-yloxy-1-benzofuran-2-carboxylate has a molecular weight of 351.40 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-methyl-4-piperidin-4-yloxy-1-benzofuran-2-carboxylate is sourced from PubChem (CID 71460690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).