(2R)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-3-(3-methylsulfonylphenyl)-2H-chromen-7-ol

C29H30FNO5S — CID 86764029

IUPAC(2R)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-3-(3-methylsulfonylphenyl)-2H-chromen-7-ol
SMILESCC1=C(c2cccc(S(C)(=O)=O)c2)[C@@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2cc(O)ccc21
InChIInChI=1S/C29H30FNO5S/c1-19-26-11-8-23(32)15-27(26)36-29(28(19)22-4-3-5-25(14-22)37(2,33)34)21-6-9-24(10-7-21)35-13-12-31-17-20(16-30)18-31/h3-11,14-15,20,29,32H,12-13,16-18H2,1-2H3/t29-/m1/s1
InChIKeyUJQUYXMXTFUIBJ-GDLZYMKVSA-N
MW523.63 g/mol
LogP5.14
Rot. Bonds8

About (2R)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-3-(3-methylsulfonylphenyl)-2H-chromen-7-ol

(2R)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-3-(3-methylsulfonylphenyl)-2H-chromen-7-ol (PubChem CID 86764029) has the molecular formula C29H30FNO5S and a molecular weight of 523.63 g/mol. Its IUPAC name is (2R)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-3-(3-methylsulfonylphenyl)-2H-chromen-7-ol.

Molecular Properties

Compound Name(2R)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-3-(3-methylsulfonylphenyl)-2H-chromen-7-ol
PubChem CID86764029
Molecular FormulaC29H30FNO5S
Molecular Weight523.63 g/mol
Exact Mass523.18
IUPAC Name(2R)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-3-(3-methylsulfonylphenyl)-2H-chromen-7-ol
SMILESCC1=C(c2cccc(S(C)(=O)=O)c2)[C@@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2cc(O)ccc21
InChIInChI=1S/C29H30FNO5S/c1-19-26-11-8-23(32)15-27(26)36-29(28(19)22-4-3-5-25(14-22)37(2,33)34)21-6-9-24(10-7-21)35-13-12-31-17-20(16-30)18-31/h3-11,14-15,20,29,32H,12-13,16-18H2,1-2H3/t29-/m1/s1
InChIKeyUJQUYXMXTFUIBJ-GDLZYMKVSA-N
XLogP5.14
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.63
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol;methanesulfonic acid
CID 87054926
ethane-1,2-disulfonic acid;2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol
CID 87054999
2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-3-phenyl-2H-chromen-6-ol
CID 71609797
4-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-hydroxy-4-methyl-2H-chromen-3-yl]benzonitrile
CID 86764356
(2R)-7-chloro-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol
CID 121423162
benzoic acid;(2R)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol
CID 87055832
(2R)-3-(3,5-difluorophenyl)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-2H-chromen-6-ol;(2S)-3-(3,5-difluorophenyl)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-2H-chromen-6-ol
CID 159960870
(2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol;2-hydroxybenzoic acid
CID 87055586
2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol;2-phenylacetic acid
CID 87055172
2-[3-[3-chloro-5-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]phenyl]-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-fluorophenyl)-4-methyl-2H-chromen-7-ol
CID 129160516
(2R)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-methoxyphenyl)-4-methyl-2H-chromen-6-ol
CID 86764137
(2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol;2-hydroxybutanedioic acid
CID 87055579

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-3-(3-methylsulfonylphenyl)-2H-chromen-7-ol?
The IUPAC name of (2R)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-3-(3-methylsulfonylphenyl)-2H-chromen-7-ol (CID 86764029) is (2R)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-3-(3-methylsulfonylphenyl)-2H-chromen-7-ol.
What is the SMILES notation for (2R)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-3-(3-methylsulfonylphenyl)-2H-chromen-7-ol?
The canonical SMILES for (2R)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-3-(3-methylsulfonylphenyl)-2H-chromen-7-ol is CC1=C(c2cccc(S(C)(=O)=O)c2)[C@@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2cc(O)ccc21.
What is the InChIKey of (2R)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-3-(3-methylsulfonylphenyl)-2H-chromen-7-ol?
The InChIKey is UJQUYXMXTFUIBJ-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H30FNO5S/c1-19-26-11-8-23(32)15-27(26)36-29(28(19)22-4-3-5-25(14-22)37(2,33)34)21-6-9-24(10-7-21)35-13-12-31-17-20(16-30)18-31/h3-11,14-15,20,29,32H,12-13,16-18H2,1-2H3/t29-/m1/s1.
What are the key properties of (2R)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-3-(3-methylsulfonylphenyl)-2H-chromen-7-ol?
(2R)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-3-(3-methylsulfonylphenyl)-2H-chromen-7-ol has a molecular weight of 523.63 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-3-(3-methylsulfonylphenyl)-2H-chromen-7-ol is sourced from PubChem (CID 86764029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).