3-[3-(4-benzoylpiperidin-1-yl)propyl]-6-chlorochromen-4-one;hydrochloride

C24H25Cl2NO3 — CID 159764856

IUPAC3-[3-(4-benzoylpiperidin-1-yl)propyl]-6-chlorochromen-4-one;hydrochloride
SMILESCl.O=C(c1ccccc1)C1CCN(CCCc2coc3ccc(Cl)cc3c2=O)CC1
InChIInChI=1S/C24H24ClNO3.ClH/c25-20-8-9-22-21(15-20)24(28)19(16-29-22)7-4-12-26-13-10-18(11-14-26)23(27)17-5-2-1-3-6-17;/h1-3,5-6,8-9,15-16,18H,4,7,10-14H2;1H
InChIKeyNJAIOPWEDXYHCI-UHFFFAOYSA-N
MW446.37 g/mol
LogP5.40
Rot. Bonds6

About 3-[3-(4-benzoylpiperidin-1-yl)propyl]-6-chlorochromen-4-one;hydrochloride

3-[3-(4-benzoylpiperidin-1-yl)propyl]-6-chlorochromen-4-one;hydrochloride (PubChem CID 159764856) has the molecular formula C24H25Cl2NO3 and a molecular weight of 446.37 g/mol. Its IUPAC name is 3-[3-(4-benzoylpiperidin-1-yl)propyl]-6-chlorochromen-4-one;hydrochloride.

Molecular Properties

Compound Name3-[3-(4-benzoylpiperidin-1-yl)propyl]-6-chlorochromen-4-one;hydrochloride
PubChem CID159764856
Molecular FormulaC24H25Cl2NO3
Molecular Weight446.37 g/mol
Exact Mass445.12
IUPAC Name3-[3-(4-benzoylpiperidin-1-yl)propyl]-6-chlorochromen-4-one;hydrochloride
SMILESCl.O=C(c1ccccc1)C1CCN(CCCc2coc3ccc(Cl)cc3c2=O)CC1
InChIInChI=1S/C24H24ClNO3.ClH/c25-20-8-9-22-21(15-20)24(28)19(16-29-22)7-4-12-26-13-10-18(11-14-26)23(27)17-5-2-1-3-6-17;/h1-3,5-6,8-9,15-16,18H,4,7,10-14H2;1H
InChIKeyNJAIOPWEDXYHCI-UHFFFAOYSA-N
XLogP5.40
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.37
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[3-(4-benzoylpiperidin-1-yl)propyl]-6-chlorochromen-4-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-benzoylpiperidin-1-yl)propyl]-6-chlorochromen-4-one;hydrochloride?
The IUPAC name of 3-[3-(4-benzoylpiperidin-1-yl)propyl]-6-chlorochromen-4-one;hydrochloride (CID 159764856) is 3-[3-(4-benzoylpiperidin-1-yl)propyl]-6-chlorochromen-4-one;hydrochloride.
What is the SMILES notation for 3-[3-(4-benzoylpiperidin-1-yl)propyl]-6-chlorochromen-4-one;hydrochloride?
The canonical SMILES for 3-[3-(4-benzoylpiperidin-1-yl)propyl]-6-chlorochromen-4-one;hydrochloride is Cl.O=C(c1ccccc1)C1CCN(CCCc2coc3ccc(Cl)cc3c2=O)CC1.
What is the InChIKey of 3-[3-(4-benzoylpiperidin-1-yl)propyl]-6-chlorochromen-4-one;hydrochloride?
The InChIKey is NJAIOPWEDXYHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClNO3.ClH/c25-20-8-9-22-21(15-20)24(28)19(16-29-22)7-4-12-26-13-10-18(11-14-26)23(27)17-5-2-1-3-6-17;/h1-3,5-6,8-9,15-16,18H,4,7,10-14H2;1H.
What are the key properties of 3-[3-(4-benzoylpiperidin-1-yl)propyl]-6-chlorochromen-4-one;hydrochloride?
3-[3-(4-benzoylpiperidin-1-yl)propyl]-6-chlorochromen-4-one;hydrochloride has a molecular weight of 446.37 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-benzoylpiperidin-1-yl)propyl]-6-chlorochromen-4-one;hydrochloride is sourced from PubChem (CID 159764856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).