2-(2-chlorophenyl)-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-6-methylchromen-4-one

C22H22ClNO5 — CID 153379576

IUPAC2-(2-chlorophenyl)-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-6-methylchromen-4-one
SMILESCc1c(O)c(C2CCN(C)CC2O)c2oc(-c3ccccc3Cl)cc(=O)c2c1O
InChIInChI=1S/C22H22ClNO5/c1-11-20(27)18(13-7-8-24(2)10-16(13)26)22-19(21(11)28)15(25)9-17(29-22)12-5-3-4-6-14(12)23/h3-6,9,13,16,26-28H,7-8,10H2,1-2H3
InChIKeyMBSHDKGHIGNFGX-UHFFFAOYSA-N
MW415.87 g/mol
LogP3.61
Rot. Bonds2

About 2-(2-chlorophenyl)-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-6-methylchromen-4-one

2-(2-chlorophenyl)-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-6-methylchromen-4-one (PubChem CID 153379576) has the molecular formula C22H22ClNO5 and a molecular weight of 415.87 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-6-methylchromen-4-one.

Molecular Properties

Compound Name2-(2-chlorophenyl)-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-6-methylchromen-4-one
PubChem CID153379576
Molecular FormulaC22H22ClNO5
Molecular Weight415.87 g/mol
Exact Mass415.12
IUPAC Name2-(2-chlorophenyl)-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-6-methylchromen-4-one
SMILESCc1c(O)c(C2CCN(C)CC2O)c2oc(-c3ccccc3Cl)cc(=O)c2c1O
InChIInChI=1S/C22H22ClNO5/c1-11-20(27)18(13-7-8-24(2)10-16(13)26)22-19(21(11)28)15(25)9-17(29-22)12-5-3-4-6-14(12)23/h3-6,9,13,16,26-28H,7-8,10H2,1-2H3
InChIKeyMBSHDKGHIGNFGX-UHFFFAOYSA-N
XLogP3.61
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.87
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one
CID 5287969
2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;methane
CID 56676302
2-(2-chlorophenyl)-6-deuterio-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)chromen-4-one
CID 157358382
[2-(2-chlorophenyl)-7-hydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-4-oxochromen-5-yl] dihydrogen phosphite;ethane
CID 145191669
[2-(2-chlorophenyl)-7-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-5-yl] propanoate
CID 134535683
[2-(2-chlorophenyl)-6-deuterio-7-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-5-yl] dihydrogen phosphate
CID 161143825
ditert-butyl [2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl] phosphate
CID 146669223
[2-(2-chlorophenyl)-5-hydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-4-oxochromen-7-yl] diethyl phosphate
CID 122700831
[2-(2-chloro-5-deuteriophenyl)-7-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-5-yl] dihydrogen phosphate
CID 161143837
[2-(2-chloro-3-deuteriophenyl)-7-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-5-yl] dihydrogen phosphate
CID 161143826
[(3S)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] dihydrogen phosphite
CID 138599434
2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;2-(2-chlorophenyl)-7-dimethylphosphoryloxy-8-[(3S,4R)-3-dimethylphosphoryloxy-1-methylpiperidin-4-yl]-5-hydroxychromen-4-one;methane
CID 159799145

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-6-methylchromen-4-one?
The IUPAC name of 2-(2-chlorophenyl)-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-6-methylchromen-4-one (CID 153379576) is 2-(2-chlorophenyl)-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-6-methylchromen-4-one.
What is the SMILES notation for 2-(2-chlorophenyl)-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-6-methylchromen-4-one?
The canonical SMILES for 2-(2-chlorophenyl)-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-6-methylchromen-4-one is Cc1c(O)c(C2CCN(C)CC2O)c2oc(-c3ccccc3Cl)cc(=O)c2c1O.
What is the InChIKey of 2-(2-chlorophenyl)-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-6-methylchromen-4-one?
The InChIKey is MBSHDKGHIGNFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO5/c1-11-20(27)18(13-7-8-24(2)10-16(13)26)22-19(21(11)28)15(25)9-17(29-22)12-5-3-4-6-14(12)23/h3-6,9,13,16,26-28H,7-8,10H2,1-2H3.
What are the key properties of 2-(2-chlorophenyl)-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-6-methylchromen-4-one?
2-(2-chlorophenyl)-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-6-methylchromen-4-one has a molecular weight of 415.87 g/mol, XLogP of 3.61, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-6-methylchromen-4-one is sourced from PubChem (CID 153379576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).