(2R)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-methoxyphenyl)-4-methyl-2H-chromen-6-ol

C29H30FNO4 — CID 86764137

IUPAC(2R)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-methoxyphenyl)-4-methyl-2H-chromen-6-ol
SMILESCOc1ccc(C2=C(C)c3cc(O)ccc3O[C@@H]2c2ccc(OCCN3CC(CF)C3)cc2)cc1
InChIInChI=1S/C29H30FNO4/c1-19-26-15-23(32)7-12-27(26)35-29(28(19)21-3-8-24(33-2)9-4-21)22-5-10-25(11-6-22)34-14-13-31-17-20(16-30)18-31/h3-12,15,20,29,32H,13-14,16-18H2,1-2H3/t29-/m1/s1
InChIKeyQNXIZFUAAGPUAC-GDLZYMKVSA-N
MW475.56 g/mol
LogP5.75
Rot. Bonds8

About (2R)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-methoxyphenyl)-4-methyl-2H-chromen-6-ol

(2R)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-methoxyphenyl)-4-methyl-2H-chromen-6-ol (PubChem CID 86764137) has the molecular formula C29H30FNO4 and a molecular weight of 475.56 g/mol. Its IUPAC name is (2R)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-methoxyphenyl)-4-methyl-2H-chromen-6-ol.

Molecular Properties

Compound Name(2R)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-methoxyphenyl)-4-methyl-2H-chromen-6-ol
PubChem CID86764137
Molecular FormulaC29H30FNO4
Molecular Weight475.56 g/mol
Exact Mass475.22
IUPAC Name(2R)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-methoxyphenyl)-4-methyl-2H-chromen-6-ol
SMILESCOc1ccc(C2=C(C)c3cc(O)ccc3O[C@@H]2c2ccc(OCCN3CC(CF)C3)cc2)cc1
InChIInChI=1S/C29H30FNO4/c1-19-26-15-23(32)7-12-27(26)35-29(28(19)21-3-8-24(33-2)9-4-21)22-5-10-25(11-6-22)34-14-13-31-17-20(16-30)18-31/h3-12,15,20,29,32H,13-14,16-18H2,1-2H3/t29-/m1/s1
InChIKeyQNXIZFUAAGPUAC-GDLZYMKVSA-N
XLogP5.75
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.56
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-(4-aminophenyl)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-2H-chromen-6-ol
CID 121410082
2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-3-phenyl-2H-chromen-6-ol
CID 71609797
(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
4-[(2R)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]benzoic acid
CID 121423245
(2R)-3-[4-fluoro-3-(hydroxymethyl)phenyl]-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-2H-chromen-6-ol
CID 121409961
4-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]-2-methoxybenzonitrile
CID 121409870
2-[4-[2-[3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4-methyl-3-phenyl-2H-chromen-6-ol
CID 78132252
(2R)-2-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4-methyl-3-phenyl-2H-chromen-6-ol
CID 118364611
2-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4-methyl-3-phenyl-2H-chromen-6-ol
CID 71609987
2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol;methanesulfonic acid
CID 87054926
4-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-hydroxy-4-methyl-2H-chromen-3-yl]benzonitrile
CID 86764356
(2R)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(5-fluoro-2-methylphenyl)-4-methyl-2H-chromen-6-ol
CID 121409971

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-methoxyphenyl)-4-methyl-2H-chromen-6-ol?
The IUPAC name of (2R)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-methoxyphenyl)-4-methyl-2H-chromen-6-ol (CID 86764137) is (2R)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-methoxyphenyl)-4-methyl-2H-chromen-6-ol.
What is the SMILES notation for (2R)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-methoxyphenyl)-4-methyl-2H-chromen-6-ol?
The canonical SMILES for (2R)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-methoxyphenyl)-4-methyl-2H-chromen-6-ol is COc1ccc(C2=C(C)c3cc(O)ccc3O[C@@H]2c2ccc(OCCN3CC(CF)C3)cc2)cc1.
What is the InChIKey of (2R)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-methoxyphenyl)-4-methyl-2H-chromen-6-ol?
The InChIKey is QNXIZFUAAGPUAC-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H30FNO4/c1-19-26-15-23(32)7-12-27(26)35-29(28(19)21-3-8-24(33-2)9-4-21)22-5-10-25(11-6-22)34-14-13-31-17-20(16-30)18-31/h3-12,15,20,29,32H,13-14,16-18H2,1-2H3/t29-/m1/s1.
What are the key properties of (2R)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-methoxyphenyl)-4-methyl-2H-chromen-6-ol?
(2R)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-methoxyphenyl)-4-methyl-2H-chromen-6-ol has a molecular weight of 475.56 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-methoxyphenyl)-4-methyl-2H-chromen-6-ol is sourced from PubChem (CID 86764137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).