3-(4-chlorophenyl)-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-4-one

C22H22ClNO3 — CID 5451612

IUPAC3-(4-chlorophenyl)-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-4-one
SMILESC[C@@H]1CCCN(Cc2c(O)ccc3c(=O)c(-c4ccc(Cl)cc4)coc23)C1
InChIInChI=1S/C22H22ClNO3/c1-14-3-2-10-24(11-14)12-18-20(25)9-8-17-21(26)19(13-27-22(17)18)15-4-6-16(23)7-5-15/h4-9,13-14,25H,2-3,10-12H2,1H3/t14-/m1/s1
InChIKeyCTFKKFIZHGGSNR-CQSZACIVSA-N
MW383.88 g/mol
LogP5.05
Rot. Bonds3

About 3-(4-chlorophenyl)-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-4-one

3-(4-chlorophenyl)-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-4-one (PubChem CID 5451612) has the molecular formula C22H22ClNO3 and a molecular weight of 383.88 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-4-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-4-one
PubChem CID5451612
Molecular FormulaC22H22ClNO3
Molecular Weight383.88 g/mol
Exact Mass383.13
IUPAC Name3-(4-chlorophenyl)-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-4-one
SMILESC[C@@H]1CCCN(Cc2c(O)ccc3c(=O)c(-c4ccc(Cl)cc4)coc23)C1
InChIInChI=1S/C22H22ClNO3/c1-14-3-2-10-24(11-14)12-18-20(25)9-8-17-21(26)19(13-27-22(17)18)15-4-6-16(23)7-5-15/h4-9,13-14,25H,2-3,10-12H2,1H3/t14-/m1/s1
InChIKeyCTFKKFIZHGGSNR-CQSZACIVSA-N
XLogP5.05
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.88
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

7-hydroxy-3-(4-methoxyphenyl)-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-4-one
CID 6346016
3-(4-chlorophenyl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)chromen-4-one
CID 6043793
8-[(4-benzylpiperazin-1-yl)methyl]-3-(4-chlorophenyl)-7-hydroxychromen-4-one
CID 5451602
7-hydroxy-3-(4-methoxyphenoxy)-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-4-one
CID 7542252
7-hydroxy-3-(4-methoxyphenyl)-8-(piperidin-1-ylmethyl)chromen-4-one
CID 6052176
8-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-7-hydroxy-3-phenylchromen-4-one
CID 5448691
7-hydroxy-2-methyl-8-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-phenylchromen-4-one
CID 7529905
3-(4-chlorophenyl)-7-hydroxy-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-4-one;dihydrochloride
CID 52994272
3-(4-chlorophenyl)-8-(diethylaminomethyl)-7-hydroxychromen-4-one
CID 5345034
ethyl 1-[(3-chloro-7-hydroxy-4-oxochromen-8-yl)methyl]piperidine-3-carboxylate
CID 110275917
3-(4-chlorophenyl)-8-[(dipropylamino)methyl]-7-hydroxychromen-4-one
CID 5451599
7-hydroxy-8-(morpholin-4-ylmethyl)-3-phenylchromen-4-one;hydrochloride
CID 126476287

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-4-one?
The IUPAC name of 3-(4-chlorophenyl)-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-4-one (CID 5451612) is 3-(4-chlorophenyl)-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-4-one.
What is the SMILES notation for 3-(4-chlorophenyl)-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-4-one?
The canonical SMILES for 3-(4-chlorophenyl)-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-4-one is C[C@@H]1CCCN(Cc2c(O)ccc3c(=O)c(-c4ccc(Cl)cc4)coc23)C1.
What is the InChIKey of 3-(4-chlorophenyl)-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-4-one?
The InChIKey is CTFKKFIZHGGSNR-CQSZACIVSA-N. The full InChI is InChI=1S/C22H22ClNO3/c1-14-3-2-10-24(11-14)12-18-20(25)9-8-17-21(26)19(13-27-22(17)18)15-4-6-16(23)7-5-15/h4-9,13-14,25H,2-3,10-12H2,1H3/t14-/m1/s1.
What are the key properties of 3-(4-chlorophenyl)-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-4-one?
3-(4-chlorophenyl)-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-4-one has a molecular weight of 383.88 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-4-one is sourced from PubChem (CID 5451612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).