(4-phenylmethoxyphenyl) 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate

C26H24N2O4 — CID 16591321

IUPAC(4-phenylmethoxyphenyl) 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
SMILESO=C(Oc1ccc(OCc2ccccc2)cc1)C1CCN(c2nc3ccccc3o2)CC1
InChIInChI=1S/C26H24N2O4/c29-25(31-22-12-10-21(11-13-22)30-18-19-6-2-1-3-7-19)20-14-16-28(17-15-20)26-27-23-8-4-5-9-24(23)32-26/h1-13,20H,14-18H2
InChIKeyVKDVZGAGNVSYQN-UHFFFAOYSA-N
MW428.49 g/mol
LogP5.23
Rot. Bonds6

About (4-phenylmethoxyphenyl) 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate

(4-phenylmethoxyphenyl) 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate (PubChem CID 16591321) has the molecular formula C26H24N2O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is (4-phenylmethoxyphenyl) 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Name(4-phenylmethoxyphenyl) 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
PubChem CID16591321
Molecular FormulaC26H24N2O4
Molecular Weight428.49 g/mol
Exact Mass428.17
IUPAC Name(4-phenylmethoxyphenyl) 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
SMILESO=C(Oc1ccc(OCc2ccccc2)cc1)C1CCN(c2nc3ccccc3o2)CC1
InChIInChI=1S/C26H24N2O4/c29-25(31-22-12-10-21(11-13-22)30-18-19-6-2-1-3-7-19)20-14-16-28(17-15-20)26-27-23-8-4-5-9-24(23)32-26/h1-13,20H,14-18H2
InChIKeyVKDVZGAGNVSYQN-UHFFFAOYSA-N
XLogP5.23
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.49
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (4-phenylmethoxyphenyl) 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate?
The IUPAC name of (4-phenylmethoxyphenyl) 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate (CID 16591321) is (4-phenylmethoxyphenyl) 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate.
What is the SMILES notation for (4-phenylmethoxyphenyl) 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate?
The canonical SMILES for (4-phenylmethoxyphenyl) 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate is O=C(Oc1ccc(OCc2ccccc2)cc1)C1CCN(c2nc3ccccc3o2)CC1.
What is the InChIKey of (4-phenylmethoxyphenyl) 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate?
The InChIKey is VKDVZGAGNVSYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O4/c29-25(31-22-12-10-21(11-13-22)30-18-19-6-2-1-3-7-19)20-14-16-28(17-15-20)26-27-23-8-4-5-9-24(23)32-26/h1-13,20H,14-18H2.
What are the key properties of (4-phenylmethoxyphenyl) 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate?
(4-phenylmethoxyphenyl) 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate has a molecular weight of 428.49 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylmethoxyphenyl) 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate is sourced from PubChem (CID 16591321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).