3-(4-hydroxyphenyl)-2-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]-4-(trifluoromethyl)-2H-chromen-7-ol

C29H28F3NO4S — CID 10280589

IUPAC3-(4-hydroxyphenyl)-2-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]-4-(trifluoromethyl)-2H-chromen-7-ol
SMILESOc1ccc(C2=C(C(F)(F)F)c3ccc(O)cc3OC2c2ccc(OCCCN3CCSCC3)cc2)cc1
InChIInChI=1S/C29H28F3NO4S/c30-29(31,32)27-24-11-8-22(35)18-25(24)37-28(26(27)19-2-6-21(34)7-3-19)20-4-9-23(10-5-20)36-15-1-12-33-13-16-38-17-14-33/h2-11,18,28,34-35H,1,12-17H2
InChIKeyURJOUKZGXZEIKK-UHFFFAOYSA-N
MW543.61 g/mol
LogP6.52
Rot. Bonds7

About 3-(4-hydroxyphenyl)-2-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]-4-(trifluoromethyl)-2H-chromen-7-ol

3-(4-hydroxyphenyl)-2-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]-4-(trifluoromethyl)-2H-chromen-7-ol (PubChem CID 10280589) has the molecular formula C29H28F3NO4S and a molecular weight of 543.61 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-2-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]-4-(trifluoromethyl)-2H-chromen-7-ol.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-2-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]-4-(trifluoromethyl)-2H-chromen-7-ol
PubChem CID10280589
Molecular FormulaC29H28F3NO4S
Molecular Weight543.61 g/mol
Exact Mass543.17
IUPAC Name3-(4-hydroxyphenyl)-2-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]-4-(trifluoromethyl)-2H-chromen-7-ol
SMILESOc1ccc(C2=C(C(F)(F)F)c3ccc(O)cc3OC2c2ccc(OCCCN3CCSCC3)cc2)cc1
InChIInChI=1S/C29H28F3NO4S/c30-29(31,32)27-24-11-8-22(35)18-25(24)37-28(26(27)19-2-6-21(34)7-3-19)20-4-9-23(10-5-20)36-15-1-12-33-13-16-38-17-14-33/h2-11,18,28,34-35H,1,12-17H2
InChIKeyURJOUKZGXZEIKK-UHFFFAOYSA-N
XLogP6.52
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.61
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

3-(4-hydroxyphenyl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-(trifluoromethyl)-2H-chromen-7-ol
CID 10141600
(19S)-19-[4-(2-thiomorpholin-4-ylethoxy)phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaene-5,15-diol
CID 44597097
3-(4-hydroxyphenyl)-2-[4-[2-[methyl(3-phenylpropyl)amino]ethoxy]phenyl]-4-(trifluoromethyl)-2H-chromen-7-ol
CID 10231776
(2R)-4-ethyl-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2H-chromen-7-ol
CID 121423225
4-[(2S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-3-yl]phenol
CID 16656741
3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-7-ol;hydrochloride
CID 19609528
2-[4-(2-piperidin-1-ylethoxy)phenyl]-4-(trifluoromethyl)-2H-chromen-7-ol
CID 150942360
4-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-hydroxy-4-methyl-2H-chromen-3-yl]benzonitrile
CID 86764356
[4-[(2S)-7-(2,2-dimethylpropanoyloxy)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-3-yl]phenyl] 2,2-dimethylpropanoate;(2S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]-2H-chromen-7-ol;chloride
CID 158866042
1-[3-[4-[(19S)-5,15-dihydroxy-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaen-19-yl]phenoxy]propyl]pyrrolidine-2,5-dione
CID 44597210
(19R)-19-[4-(2-piperidin-1-ylethoxy)phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2,4,6,12(17),13,15-heptaen-15-ol
CID 44596575
(2R)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-methoxyphenyl)-4-methyl-2H-chromen-6-ol
CID 86764137

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-2-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]-4-(trifluoromethyl)-2H-chromen-7-ol?
The IUPAC name of 3-(4-hydroxyphenyl)-2-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]-4-(trifluoromethyl)-2H-chromen-7-ol (CID 10280589) is 3-(4-hydroxyphenyl)-2-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]-4-(trifluoromethyl)-2H-chromen-7-ol.
What is the SMILES notation for 3-(4-hydroxyphenyl)-2-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]-4-(trifluoromethyl)-2H-chromen-7-ol?
The canonical SMILES for 3-(4-hydroxyphenyl)-2-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]-4-(trifluoromethyl)-2H-chromen-7-ol is Oc1ccc(C2=C(C(F)(F)F)c3ccc(O)cc3OC2c2ccc(OCCCN3CCSCC3)cc2)cc1.
What is the InChIKey of 3-(4-hydroxyphenyl)-2-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]-4-(trifluoromethyl)-2H-chromen-7-ol?
The InChIKey is URJOUKZGXZEIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3NO4S/c30-29(31,32)27-24-11-8-22(35)18-25(24)37-28(26(27)19-2-6-21(34)7-3-19)20-4-9-23(10-5-20)36-15-1-12-33-13-16-38-17-14-33/h2-11,18,28,34-35H,1,12-17H2.
What are the key properties of 3-(4-hydroxyphenyl)-2-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]-4-(trifluoromethyl)-2H-chromen-7-ol?
3-(4-hydroxyphenyl)-2-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]-4-(trifluoromethyl)-2H-chromen-7-ol has a molecular weight of 543.61 g/mol, XLogP of 6.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-2-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]-4-(trifluoromethyl)-2H-chromen-7-ol is sourced from PubChem (CID 10280589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).