[3-[[(3R,4R)-4-dibenzofuran-4-ylpiperidin-3-yl]oxymethyl]phenyl]-phenylmethanone;hydrochloride

C31H28ClNO3 — CID 67542015

IUPAC[3-[[(3R,4R)-4-dibenzofuran-4-ylpiperidin-3-yl]oxymethyl]phenyl]-phenylmethanone;hydrochloride
SMILESCl.O=C(c1ccccc1)c1cccc(CO[C@H]2CNCC[C@@H]2c2cccc3c2oc2ccccc23)c1
InChIInChI=1S/C31H27NO3.ClH/c33-30(22-9-2-1-3-10-22)23-11-6-8-21(18-23)20-34-29-19-32-17-16-25(29)27-14-7-13-26-24-12-4-5-15-28(24)35-31(26)27;/h1-15,18,25,29,32H,16-17,19-20H2;1H/t25-,29+;/m1./s1
InChIKeyWLTVLKKUFICEFL-JHFDCIAHSA-N
MW498.02 g/mol
LogP6.90
Rot. Bonds6

About [3-[[(3R,4R)-4-dibenzofuran-4-ylpiperidin-3-yl]oxymethyl]phenyl]-phenylmethanone;hydrochloride

[3-[[(3R,4R)-4-dibenzofuran-4-ylpiperidin-3-yl]oxymethyl]phenyl]-phenylmethanone;hydrochloride (PubChem CID 67542015) has the molecular formula C31H28ClNO3 and a molecular weight of 498.02 g/mol. Its IUPAC name is [3-[[(3R,4R)-4-dibenzofuran-4-ylpiperidin-3-yl]oxymethyl]phenyl]-phenylmethanone;hydrochloride.

Molecular Properties

Compound Name[3-[[(3R,4R)-4-dibenzofuran-4-ylpiperidin-3-yl]oxymethyl]phenyl]-phenylmethanone;hydrochloride
PubChem CID67542015
Molecular FormulaC31H28ClNO3
Molecular Weight498.02 g/mol
Exact Mass497.18
IUPAC Name[3-[[(3R,4R)-4-dibenzofuran-4-ylpiperidin-3-yl]oxymethyl]phenyl]-phenylmethanone;hydrochloride
SMILESCl.O=C(c1ccccc1)c1cccc(CO[C@H]2CNCC[C@@H]2c2cccc3c2oc2ccccc23)c1
InChIInChI=1S/C31H27NO3.ClH/c33-30(22-9-2-1-3-10-22)23-11-6-8-21(18-23)20-34-29-19-32-17-16-25(29)27-14-7-13-26-24-12-4-5-15-28(24)35-31(26)27;/h1-15,18,25,29,32H,16-17,19-20H2;1H/t25-,29+;/m1./s1
InChIKeyWLTVLKKUFICEFL-JHFDCIAHSA-N
XLogP6.90
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.02
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [3-[[(3R,4R)-4-dibenzofuran-4-ylpiperidin-3-yl]oxymethyl]phenyl]-phenylmethanone;hydrochloride with MolForge

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Related Compounds

[3-[[4-(4-fluorophenyl)piperidin-3-yl]oxymethyl]phenyl]-phenylmethanone
CID 22127779
(3R,4R)-3-phenylmethoxy-4-(3-phenylphenyl)piperidine;hydrochloride
CID 67542732
4-(2-fluorophenyl)-3-(naphthalen-2-ylmethoxy)piperidine
CID 22128272
methyl 3-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]benzoate
CID 54453046
4-(3-methylphenyl)-3-phenylmethoxypiperidine
CID 21193252
(3R,4R)-4-(3-phenylphenyl)-3-[(4-phenylphenyl)methoxy]piperidine;hydrochloride
CID 67543801
3-[(3-phenoxyphenyl)methoxy]-4-(3-phenylphenyl)piperidine;hydrochloride
CID 67545240
2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenyl]acetic acid
CID 22127042
4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]-N-(3-oxo-3-phenylpropyl)benzamide
CID 22126678
[3-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenyl]methanol
CID 70130180
3-[(4-bromophenyl)methoxy]-4-(3-phenylphenyl)piperidine;hydrochloride
CID 67544762
3-[(3-benzoylphenyl)methoxy]-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 22128638

Frequently Asked Questions

What is the IUPAC name of [3-[[(3R,4R)-4-dibenzofuran-4-ylpiperidin-3-yl]oxymethyl]phenyl]-phenylmethanone;hydrochloride?
The IUPAC name of [3-[[(3R,4R)-4-dibenzofuran-4-ylpiperidin-3-yl]oxymethyl]phenyl]-phenylmethanone;hydrochloride (CID 67542015) is [3-[[(3R,4R)-4-dibenzofuran-4-ylpiperidin-3-yl]oxymethyl]phenyl]-phenylmethanone;hydrochloride.
What is the SMILES notation for [3-[[(3R,4R)-4-dibenzofuran-4-ylpiperidin-3-yl]oxymethyl]phenyl]-phenylmethanone;hydrochloride?
The canonical SMILES for [3-[[(3R,4R)-4-dibenzofuran-4-ylpiperidin-3-yl]oxymethyl]phenyl]-phenylmethanone;hydrochloride is Cl.O=C(c1ccccc1)c1cccc(CO[C@H]2CNCC[C@@H]2c2cccc3c2oc2ccccc23)c1.
What is the InChIKey of [3-[[(3R,4R)-4-dibenzofuran-4-ylpiperidin-3-yl]oxymethyl]phenyl]-phenylmethanone;hydrochloride?
The InChIKey is WLTVLKKUFICEFL-JHFDCIAHSA-N. The full InChI is InChI=1S/C31H27NO3.ClH/c33-30(22-9-2-1-3-10-22)23-11-6-8-21(18-23)20-34-29-19-32-17-16-25(29)27-14-7-13-26-24-12-4-5-15-28(24)35-31(26)27;/h1-15,18,25,29,32H,16-17,19-20H2;1H/t25-,29+;/m1./s1.
What are the key properties of [3-[[(3R,4R)-4-dibenzofuran-4-ylpiperidin-3-yl]oxymethyl]phenyl]-phenylmethanone;hydrochloride?
[3-[[(3R,4R)-4-dibenzofuran-4-ylpiperidin-3-yl]oxymethyl]phenyl]-phenylmethanone;hydrochloride has a molecular weight of 498.02 g/mol, XLogP of 6.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(3R,4R)-4-dibenzofuran-4-ylpiperidin-3-yl]oxymethyl]phenyl]-phenylmethanone;hydrochloride is sourced from PubChem (CID 67542015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).