(4-phenylpiperidin-4-yl) 4-(4-chlorophenyl)-4-oxobutanoate

C21H22ClNO3 — CID 167316046

IUPAC(4-phenylpiperidin-4-yl) 4-(4-chlorophenyl)-4-oxobutanoate
SMILESO=C(CCC(=O)c1ccc(Cl)cc1)OC1(c2ccccc2)CCNCC1
InChIInChI=1S/C21H22ClNO3/c22-18-8-6-16(7-9-18)19(24)10-11-20(25)26-21(12-14-23-15-13-21)17-4-2-1-3-5-17/h1-9,23H,10-15H2
InChIKeyHMJKUFUMFXGGTJ-UHFFFAOYSA-N
MW371.86 g/mol
LogP4.12
Rot. Bonds6

About (4-phenylpiperidin-4-yl) 4-(4-chlorophenyl)-4-oxobutanoate

(4-phenylpiperidin-4-yl) 4-(4-chlorophenyl)-4-oxobutanoate (PubChem CID 167316046) has the molecular formula C21H22ClNO3 and a molecular weight of 371.86 g/mol. Its IUPAC name is (4-phenylpiperidin-4-yl) 4-(4-chlorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Name(4-phenylpiperidin-4-yl) 4-(4-chlorophenyl)-4-oxobutanoate
PubChem CID167316046
Molecular FormulaC21H22ClNO3
Molecular Weight371.86 g/mol
Exact Mass371.13
IUPAC Name(4-phenylpiperidin-4-yl) 4-(4-chlorophenyl)-4-oxobutanoate
SMILESO=C(CCC(=O)c1ccc(Cl)cc1)OC1(c2ccccc2)CCNCC1
InChIInChI=1S/C21H22ClNO3/c22-18-8-6-16(7-9-18)19(24)10-11-20(25)26-21(12-14-23-15-13-21)17-4-2-1-3-5-17/h1-9,23H,10-15H2
InChIKeyHMJKUFUMFXGGTJ-UHFFFAOYSA-N
XLogP4.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.86
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-phenylpiperidin-4-yl) 4-(4-chlorophenyl)-4-oxobutanoate?
The IUPAC name of (4-phenylpiperidin-4-yl) 4-(4-chlorophenyl)-4-oxobutanoate (CID 167316046) is (4-phenylpiperidin-4-yl) 4-(4-chlorophenyl)-4-oxobutanoate.
What is the SMILES notation for (4-phenylpiperidin-4-yl) 4-(4-chlorophenyl)-4-oxobutanoate?
The canonical SMILES for (4-phenylpiperidin-4-yl) 4-(4-chlorophenyl)-4-oxobutanoate is O=C(CCC(=O)c1ccc(Cl)cc1)OC1(c2ccccc2)CCNCC1.
What is the InChIKey of (4-phenylpiperidin-4-yl) 4-(4-chlorophenyl)-4-oxobutanoate?
The InChIKey is HMJKUFUMFXGGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO3/c22-18-8-6-16(7-9-18)19(24)10-11-20(25)26-21(12-14-23-15-13-21)17-4-2-1-3-5-17/h1-9,23H,10-15H2.
What are the key properties of (4-phenylpiperidin-4-yl) 4-(4-chlorophenyl)-4-oxobutanoate?
(4-phenylpiperidin-4-yl) 4-(4-chlorophenyl)-4-oxobutanoate has a molecular weight of 371.86 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylpiperidin-4-yl) 4-(4-chlorophenyl)-4-oxobutanoate is sourced from PubChem (CID 167316046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).