6-(2-chlorobenzoyl)-3-[(4-phenylpiperidin-1-yl)methyl]-1,3-benzoxazol-2-one

C26H23ClN2O3 — CID 3064527

IUPAC6-(2-chlorobenzoyl)-3-[(4-phenylpiperidin-1-yl)methyl]-1,3-benzoxazol-2-one
SMILESO=C(c1ccc2c(c1)oc(=O)n2CN1CCC(c2ccccc2)CC1)c1ccccc1Cl
InChIInChI=1S/C26H23ClN2O3/c27-22-9-5-4-8-21(22)25(30)20-10-11-23-24(16-20)32-26(31)29(23)17-28-14-12-19(13-15-28)18-6-2-1-3-7-18/h1-11,16,19H,12-15,17H2
InChIKeyJBUDSCBXDDXFEJ-UHFFFAOYSA-N
MW446.93 g/mol
LogP5.32
Rot. Bonds5

About 6-(2-chlorobenzoyl)-3-[(4-phenylpiperidin-1-yl)methyl]-1,3-benzoxazol-2-one

6-(2-chlorobenzoyl)-3-[(4-phenylpiperidin-1-yl)methyl]-1,3-benzoxazol-2-one (PubChem CID 3064527) has the molecular formula C26H23ClN2O3 and a molecular weight of 446.93 g/mol. Its IUPAC name is 6-(2-chlorobenzoyl)-3-[(4-phenylpiperidin-1-yl)methyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(2-chlorobenzoyl)-3-[(4-phenylpiperidin-1-yl)methyl]-1,3-benzoxazol-2-one
PubChem CID3064527
Molecular FormulaC26H23ClN2O3
Molecular Weight446.93 g/mol
Exact Mass446.14
IUPAC Name6-(2-chlorobenzoyl)-3-[(4-phenylpiperidin-1-yl)methyl]-1,3-benzoxazol-2-one
SMILESO=C(c1ccc2c(c1)oc(=O)n2CN1CCC(c2ccccc2)CC1)c1ccccc1Cl
InChIInChI=1S/C26H23ClN2O3/c27-22-9-5-4-8-21(22)25(30)20-10-11-23-24(16-20)32-26(31)29(23)17-28-14-12-19(13-15-28)18-6-2-1-3-7-18/h1-11,16,19H,12-15,17H2
InChIKeyJBUDSCBXDDXFEJ-UHFFFAOYSA-N
XLogP5.32
TPSA55.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.93
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorobenzoyl)-3-[(4-phenylpiperidin-1-yl)methyl]-1,3-benzoxazol-2-one?
The IUPAC name of 6-(2-chlorobenzoyl)-3-[(4-phenylpiperidin-1-yl)methyl]-1,3-benzoxazol-2-one (CID 3064527) is 6-(2-chlorobenzoyl)-3-[(4-phenylpiperidin-1-yl)methyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(2-chlorobenzoyl)-3-[(4-phenylpiperidin-1-yl)methyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(2-chlorobenzoyl)-3-[(4-phenylpiperidin-1-yl)methyl]-1,3-benzoxazol-2-one is O=C(c1ccc2c(c1)oc(=O)n2CN1CCC(c2ccccc2)CC1)c1ccccc1Cl.
What is the InChIKey of 6-(2-chlorobenzoyl)-3-[(4-phenylpiperidin-1-yl)methyl]-1,3-benzoxazol-2-one?
The InChIKey is JBUDSCBXDDXFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O3/c27-22-9-5-4-8-21(22)25(30)20-10-11-23-24(16-20)32-26(31)29(23)17-28-14-12-19(13-15-28)18-6-2-1-3-7-18/h1-11,16,19H,12-15,17H2.
What are the key properties of 6-(2-chlorobenzoyl)-3-[(4-phenylpiperidin-1-yl)methyl]-1,3-benzoxazol-2-one?
6-(2-chlorobenzoyl)-3-[(4-phenylpiperidin-1-yl)methyl]-1,3-benzoxazol-2-one has a molecular weight of 446.93 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chlorobenzoyl)-3-[(4-phenylpiperidin-1-yl)methyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 3064527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).