(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

C56H52F6N2O6 — CID 159960870

IUPAC(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
SMILESCC1=C(c2cc(F)cc(F)c2)[C@@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(O)cc21.CC1=C(c2cc(F)cc(F)c2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(O)cc21
InChIInChI=1S/2C28H26F3NO3/c2*1-17-25-13-23(33)4-7-26(25)35-28(27(17)20-10-21(30)12-22(31)11-20)19-2-5-24(6-3-19)34-9-8-32-15-18(14-29)16-32/h2*2-7,10-13,18,28,33H,8-9,14-16H2,1H3/t2*28-/m10/s1
InChIKeyODHQKYKGBCJQLQ-LUXZWJPBSA-N
MW963.03 g/mol
LogP12.03
Rot. Bonds14

About (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

(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 (PubChem CID 159960870) has the molecular formula C56H52F6N2O6 and a molecular weight of 963.03 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159960870
Molecular FormulaC56H52F6N2O6
Molecular Weight963.03 g/mol
Exact Mass962.37
IUPAC Name(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
SMILESCC1=C(c2cc(F)cc(F)c2)[C@@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(O)cc21.CC1=C(c2cc(F)cc(F)c2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(O)cc21
InChIInChI=1S/2C28H26F3NO3/c2*1-17-25-13-23(33)4-7-26(25)35-28(27(17)20-10-21(30)12-22(31)11-20)19-2-5-24(6-3-19)34-9-8-32-15-18(14-29)16-32/h2*2-7,10-13,18,28,33H,8-9,14-16H2,1H3/t2*28-/m10/s1
InChIKeyODHQKYKGBCJQLQ-LUXZWJPBSA-N
XLogP12.03
TPSA83.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.03
LogP ≤ 512.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-3-phenyl-2H-chromen-6-ol
CID 71609797
(2R)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-methoxyphenyl)-4-methyl-2H-chromen-6-ol
CID 86764137
(2S)-3-(4-aminophenyl)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-2H-chromen-6-ol
CID 121410082
(2R)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(5-fluoro-2-methylphenyl)-4-methyl-2H-chromen-6-ol
CID 121409971
2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-fluoro-2-methylphenyl)-4-methyl-2H-chromen-6-ol
CID 121410063
(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-[(2R)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]benzoic acid
CID 121423245
2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol;methanesulfonic acid
CID 87054926
2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-3-(5-fluoro-3-pyridinyl)-4-methyl-2H-chromen-6-ol
CID 158480360
2-[4-[2-[3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4-methyl-3-phenyl-2H-chromen-6-ol
CID 78132252
2-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4-methyl-3-phenyl-2H-chromen-6-ol
CID 71609987
(2R)-2-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4-methyl-3-phenyl-2H-chromen-6-ol
CID 118364611

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=C(c2cc(F)cc(F)c2)[C@@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(O)cc21.CC1=C(c2cc(F)cc(F)c2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(O)cc21.
What is the InChIKey of (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?
The InChIKey is ODHQKYKGBCJQLQ-LUXZWJPBSA-N. The full InChI is InChI=1S/2C28H26F3NO3/c2*1-17-25-13-23(33)4-7-26(25)35-28(27(17)20-10-21(30)12-22(31)11-20)19-2-5-24(6-3-19)34-9-8-32-15-18(14-29)16-32/h2*2-7,10-13,18,28,33H,8-9,14-16H2,1H3/t2*28-/m10/s1.
What are the key properties of (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?
(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 has a molecular weight of 963.03 g/mol, XLogP of 12.03, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159960870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).