(2R)-3-(2,3-difluorophenyl)-2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-4-methyl-2H-chromen-6-ol

C29H29F2NO3 — CID 121421832

IUPAC(2R)-3-(2,3-difluorophenyl)-2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-4-methyl-2H-chromen-6-ol
SMILESCCC1CN(CCOc2ccc([C@H]3Oc4ccc(O)cc4C(C)=C3c3cccc(F)c3F)cc2)C1
InChIInChI=1S/C29H29F2NO3/c1-3-19-16-32(17-19)13-14-34-22-10-7-20(8-11-22)29-27(23-5-4-6-25(30)28(23)31)18(2)24-15-21(33)9-12-26(24)35-29/h4-12,15,19,29,33H,3,13-14,16-17H2,1-2H3/t29-/m1/s1
InChIKeyJNSCBYVYEZOMPO-GDLZYMKVSA-N
MW477.55 g/mol
LogP6.46
Rot. Bonds7

About (2R)-3-(2,3-difluorophenyl)-2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-4-methyl-2H-chromen-6-ol

(2R)-3-(2,3-difluorophenyl)-2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-4-methyl-2H-chromen-6-ol (PubChem CID 121421832) has the molecular formula C29H29F2NO3 and a molecular weight of 477.55 g/mol. Its IUPAC name is (2R)-3-(2,3-difluorophenyl)-2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-4-methyl-2H-chromen-6-ol.

Molecular Properties

Compound Name(2R)-3-(2,3-difluorophenyl)-2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-4-methyl-2H-chromen-6-ol
PubChem CID121421832
Molecular FormulaC29H29F2NO3
Molecular Weight477.55 g/mol
Exact Mass477.21
IUPAC Name(2R)-3-(2,3-difluorophenyl)-2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-4-methyl-2H-chromen-6-ol
SMILESCCC1CN(CCOc2ccc([C@H]3Oc4ccc(O)cc4C(C)=C3c3cccc(F)c3F)cc2)C1
InChIInChI=1S/C29H29F2NO3/c1-3-19-16-32(17-19)13-14-34-22-10-7-20(8-11-22)29-27(23-5-4-6-25(30)28(23)31)18(2)24-15-21(33)9-12-26(24)35-29/h4-12,15,19,29,33H,3,13-14,16-17H2,1-2H3/t29-/m1/s1
InChIKeyJNSCBYVYEZOMPO-GDLZYMKVSA-N
XLogP6.46
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.55
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-3-(2,3-difluorophenyl)-2-[4-[2-(3-ethylazetidin-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

(2S)-3-(2-ethoxy-3-hydroxyphenyl)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-2H-chromen-6-ol
CID 121410090
2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-3-(5-fluoro-3-pyridinyl)-4-methyl-2H-chromen-6-ol
CID 158480360
(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
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-(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
N-[3-[2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]phenyl]acetamide
CID 121421819
3-(2-fluoro-5-hydroxyphenyl)-2-[4-[2-[3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4-methyl-2H-chromen-6-ol
CID 78132262
2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol;methanesulfonic acid
CID 87054926
1-[4-[(2R)-2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]phenyl]propan-2-one
CID 161153783
(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
(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 (2R)-3-(2,3-difluorophenyl)-2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-4-methyl-2H-chromen-6-ol?
The IUPAC name of (2R)-3-(2,3-difluorophenyl)-2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-4-methyl-2H-chromen-6-ol (CID 121421832) is (2R)-3-(2,3-difluorophenyl)-2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-4-methyl-2H-chromen-6-ol.
What is the SMILES notation for (2R)-3-(2,3-difluorophenyl)-2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-4-methyl-2H-chromen-6-ol?
The canonical SMILES for (2R)-3-(2,3-difluorophenyl)-2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-4-methyl-2H-chromen-6-ol is CCC1CN(CCOc2ccc([C@H]3Oc4ccc(O)cc4C(C)=C3c3cccc(F)c3F)cc2)C1.
What is the InChIKey of (2R)-3-(2,3-difluorophenyl)-2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-4-methyl-2H-chromen-6-ol?
The InChIKey is JNSCBYVYEZOMPO-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H29F2NO3/c1-3-19-16-32(17-19)13-14-34-22-10-7-20(8-11-22)29-27(23-5-4-6-25(30)28(23)31)18(2)24-15-21(33)9-12-26(24)35-29/h4-12,15,19,29,33H,3,13-14,16-17H2,1-2H3/t29-/m1/s1.
What are the key properties of (2R)-3-(2,3-difluorophenyl)-2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-4-methyl-2H-chromen-6-ol?
(2R)-3-(2,3-difluorophenyl)-2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-4-methyl-2H-chromen-6-ol has a molecular weight of 477.55 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(2,3-difluorophenyl)-2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-4-methyl-2H-chromen-6-ol is sourced from PubChem (CID 121421832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).