2-[4-[(2R)-3-(4,4-difluoropiperidin-1-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]-5,7-dimethoxychromen-4-one;2-[3,5-dimethyl-4-[[(2R)-oxiran-2-yl]methoxy]phenyl]-5,7-dimethoxychromen-4-one

C49H53F2NO12 — CID 159039677

IUPAC2-[4-[(2R)-3-(4,4-difluoropiperidin-1-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]-5,7-dimethoxychromen-4-one;2-[3,5-dimethyl-4-[[(2R)-oxiran-2-yl]methoxy]phenyl]-5,7-dimethoxychromen-4-one
SMILESCOc1cc(OC)c2c(=O)cc(-c3cc(C)c(OC[C@H](O)CN4CCC(F)(F)CC4)c(C)c3)oc2c1.COc1cc(OC)c2c(=O)cc(-c3cc(C)c(OC[C@H]4CO4)c(C)c3)oc2c1
InChIInChI=1S/C27H31F2NO6.C22H22O6/c1-16-9-18(22-13-21(32)25-23(34-4)11-20(33-3)12-24(25)36-22)10-17(2)26(16)35-15-19(31)14-30-7-5-27(28,29)6-8-30;1-12-5-14(6-13(2)22(12)27-11-16-10-26-16)18-9-17(23)21-19(25-4)7-15(24-3)8-20(21)28-18/h9-13,19,31H,5-8,14-15H2,1-4H3;5-9,16H,10-11H2,1-4H3/t19-;16-/m11/s1
InChIKeyJVXACZIQRFOQEQ-ZQICQDEWSA-N
MW885.95 g/mol
LogP8.44
Rot. Bonds14

About 2-[4-[(2R)-3-(4,4-difluoropiperidin-1-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]-5,7-dimethoxychromen-4-one;2-[3,5-dimethyl-4-[[(2R)-oxiran-2-yl]methoxy]phenyl]-5,7-dimethoxychromen-4-one

2-[4-[(2R)-3-(4,4-difluoropiperidin-1-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]-5,7-dimethoxychromen-4-one;2-[3,5-dimethyl-4-[[(2R)-oxiran-2-yl]methoxy]phenyl]-5,7-dimethoxychromen-4-one (PubChem CID 159039677) has the molecular formula C49H53F2NO12 and a molecular weight of 885.95 g/mol. Its IUPAC name is 2-[4-[(2R)-3-(4,4-difluoropiperidin-1-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]-5,7-dimethoxychromen-4-one;2-[3,5-dimethyl-4-[[(2R)-oxiran-2-yl]methoxy]phenyl]-5,7-dimethoxychromen-4-one.

Molecular Properties

Compound Name2-[4-[(2R)-3-(4,4-difluoropiperidin-1-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]-5,7-dimethoxychromen-4-one;2-[3,5-dimethyl-4-[[(2R)-oxiran-2-yl]methoxy]phenyl]-5,7-dimethoxychromen-4-one
PubChem CID159039677
Molecular FormulaC49H53F2NO12
Molecular Weight885.95 g/mol
Exact Mass885.35
IUPAC Name2-[4-[(2R)-3-(4,4-difluoropiperidin-1-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]-5,7-dimethoxychromen-4-one;2-[3,5-dimethyl-4-[[(2R)-oxiran-2-yl]methoxy]phenyl]-5,7-dimethoxychromen-4-one
SMILESCOc1cc(OC)c2c(=O)cc(-c3cc(C)c(OC[C@H](O)CN4CCC(F)(F)CC4)c(C)c3)oc2c1.COc1cc(OC)c2c(=O)cc(-c3cc(C)c(OC[C@H]4CO4)c(C)c3)oc2c1
InChIInChI=1S/C27H31F2NO6.C22H22O6/c1-16-9-18(22-13-21(32)25-23(34-4)11-20(33-3)12-24(25)36-22)10-17(2)26(16)35-15-19(31)14-30-7-5-27(28,29)6-8-30;1-12-5-14(6-13(2)22(12)27-11-16-10-26-16)18-9-17(23)21-19(25-4)7-15(24-3)8-20(21)28-18/h9-13,19,31H,5-8,14-15H2,1-4H3;5-9,16H,10-11H2,1-4H3/t19-;16-/m11/s1
InChIKeyJVXACZIQRFOQEQ-ZQICQDEWSA-N
XLogP8.44
TPSA151.80 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500885.95
LogP ≤ 58.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[4-[(2R)-3-(4,4-difluoropiperidin-1-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]-5,7-dimethoxychromen-4-one;2-[3,5-dimethyl-4-[[(2R)-oxiran-2-yl]methoxy]phenyl]-5,7-dimethoxychromen-4-one with MolForge

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Related Compounds

2-[4-[(2R)-2-hydroxy-3-piperidin-1-ylpropoxy]-3,5-dimethylphenyl]-5,7-dimethoxychromen-4-one
CID 135126546
2-[4-[(2R)-2-hydroxypentoxy]-3,5-dimethylphenyl]-5,7-dimethoxychromen-4-one
CID 159111191
2-[3,5-dimethyl-4-(3-piperidin-1-ylpropoxy)phenyl]-5,7-dimethoxychromen-4-one
CID 135144046
2-[3,5-dimethyl-4-(3-piperazin-1-ylpropoxy)phenyl]-5,7-dimethoxychromen-4-one
CID 142378937
5,7-dimethoxy-2-(4-methylphenyl)chromen-4-one
CID 11623517
5-[2-hydroxy-3-[4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-5-yl]oxypropoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one
CID 13302213
1-(4,4-difluoropiperidin-1-yl)-3-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]propan-2-ol
CID 175641337
2-[4-(2,3-dihydroxypropoxy)phenyl]-5-methoxy-7-methylchromen-4-one
CID 130230703
[5-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate
CID 162873307
1-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]-3-[4-(2,4,6-trimethoxyphenyl)piperidin-1-yl]propan-2-ol
CID 10229906
1,3-bis[4-[2-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol
CID 58330220
2-(3,4-dimethoxyphenyl)-5,7-dimethoxychromen-4-one
CID 158796402

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-3-(4,4-difluoropiperidin-1-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]-5,7-dimethoxychromen-4-one;2-[3,5-dimethyl-4-[[(2R)-oxiran-2-yl]methoxy]phenyl]-5,7-dimethoxychromen-4-one?
The IUPAC name of 2-[4-[(2R)-3-(4,4-difluoropiperidin-1-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]-5,7-dimethoxychromen-4-one;2-[3,5-dimethyl-4-[[(2R)-oxiran-2-yl]methoxy]phenyl]-5,7-dimethoxychromen-4-one (CID 159039677) is 2-[4-[(2R)-3-(4,4-difluoropiperidin-1-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]-5,7-dimethoxychromen-4-one;2-[3,5-dimethyl-4-[[(2R)-oxiran-2-yl]methoxy]phenyl]-5,7-dimethoxychromen-4-one.
What is the SMILES notation for 2-[4-[(2R)-3-(4,4-difluoropiperidin-1-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]-5,7-dimethoxychromen-4-one;2-[3,5-dimethyl-4-[[(2R)-oxiran-2-yl]methoxy]phenyl]-5,7-dimethoxychromen-4-one?
The canonical SMILES for 2-[4-[(2R)-3-(4,4-difluoropiperidin-1-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]-5,7-dimethoxychromen-4-one;2-[3,5-dimethyl-4-[[(2R)-oxiran-2-yl]methoxy]phenyl]-5,7-dimethoxychromen-4-one is COc1cc(OC)c2c(=O)cc(-c3cc(C)c(OC[C@H](O)CN4CCC(F)(F)CC4)c(C)c3)oc2c1.COc1cc(OC)c2c(=O)cc(-c3cc(C)c(OC[C@H]4CO4)c(C)c3)oc2c1.
What is the InChIKey of 2-[4-[(2R)-3-(4,4-difluoropiperidin-1-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]-5,7-dimethoxychromen-4-one;2-[3,5-dimethyl-4-[[(2R)-oxiran-2-yl]methoxy]phenyl]-5,7-dimethoxychromen-4-one?
The InChIKey is JVXACZIQRFOQEQ-ZQICQDEWSA-N. The full InChI is InChI=1S/C27H31F2NO6.C22H22O6/c1-16-9-18(22-13-21(32)25-23(34-4)11-20(33-3)12-24(25)36-22)10-17(2)26(16)35-15-19(31)14-30-7-5-27(28,29)6-8-30;1-12-5-14(6-13(2)22(12)27-11-16-10-26-16)18-9-17(23)21-19(25-4)7-15(24-3)8-20(21)28-18/h9-13,19,31H,5-8,14-15H2,1-4H3;5-9,16H,10-11H2,1-4H3/t19-;16-/m11/s1.
What are the key properties of 2-[4-[(2R)-3-(4,4-difluoropiperidin-1-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]-5,7-dimethoxychromen-4-one;2-[3,5-dimethyl-4-[[(2R)-oxiran-2-yl]methoxy]phenyl]-5,7-dimethoxychromen-4-one?
2-[4-[(2R)-3-(4,4-difluoropiperidin-1-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]-5,7-dimethoxychromen-4-one;2-[3,5-dimethyl-4-[[(2R)-oxiran-2-yl]methoxy]phenyl]-5,7-dimethoxychromen-4-one has a molecular weight of 885.95 g/mol, XLogP of 8.44, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R)-3-(4,4-difluoropiperidin-1-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]-5,7-dimethoxychromen-4-one;2-[3,5-dimethyl-4-[[(2R)-oxiran-2-yl]methoxy]phenyl]-5,7-dimethoxychromen-4-one is sourced from PubChem (CID 159039677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).