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

C29H30FNO4 — CID 121423225

IUPAC(2R)-4-ethyl-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2H-chromen-7-ol
SMILESCCC1=C(c2ccc(O)cc2)[C@@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2cc(O)ccc21
InChIInChI=1S/C29H30FNO4/c1-2-25-26-12-9-23(33)15-27(26)35-29(28(25)20-3-7-22(32)8-4-20)21-5-10-24(11-6-21)34-14-13-31-17-19(16-30)18-31/h3-12,15,19,29,32-33H,2,13-14,16-18H2,1H3/t29-/m1/s1
InChIKeyQAIPSDWVBXKGDS-GDLZYMKVSA-N
MW475.56 g/mol
LogP5.83
Rot. Bonds8

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

(2R)-4-ethyl-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2H-chromen-7-ol (PubChem CID 121423225) has the molecular formula C29H30FNO4 and a molecular weight of 475.56 g/mol. Its IUPAC name is (2R)-4-ethyl-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2H-chromen-7-ol.

Molecular Properties

Compound Name(2R)-4-ethyl-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2H-chromen-7-ol
PubChem CID121423225
Molecular FormulaC29H30FNO4
Molecular Weight475.56 g/mol
Exact Mass475.22
IUPAC Name(2R)-4-ethyl-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2H-chromen-7-ol
SMILESCCC1=C(c2ccc(O)cc2)[C@@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2cc(O)ccc21
InChIInChI=1S/C29H30FNO4/c1-2-25-26-12-9-23(33)15-27(26)35-29(28(25)20-3-7-22(32)8-4-20)21-5-10-24(11-6-21)34-14-13-31-17-19(16-30)18-31/h3-12,15,19,29,32-33H,2,13-14,16-18H2,1H3/t29-/m1/s1
InChIKeyQAIPSDWVBXKGDS-GDLZYMKVSA-N
XLogP5.83
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.56
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-ethyl-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2H-chromen-7-ol?
The IUPAC name of (2R)-4-ethyl-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2H-chromen-7-ol (CID 121423225) is (2R)-4-ethyl-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2H-chromen-7-ol.
What is the SMILES notation for (2R)-4-ethyl-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2H-chromen-7-ol?
The canonical SMILES for (2R)-4-ethyl-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2H-chromen-7-ol is CCC1=C(c2ccc(O)cc2)[C@@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2cc(O)ccc21.
What is the InChIKey of (2R)-4-ethyl-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2H-chromen-7-ol?
The InChIKey is QAIPSDWVBXKGDS-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H30FNO4/c1-2-25-26-12-9-23(33)15-27(26)35-29(28(25)20-3-7-22(32)8-4-20)21-5-10-24(11-6-21)34-14-13-31-17-19(16-30)18-31/h3-12,15,19,29,32-33H,2,13-14,16-18H2,1H3/t29-/m1/s1.
What are the key properties of (2R)-4-ethyl-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2H-chromen-7-ol?
(2R)-4-ethyl-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2H-chromen-7-ol has a molecular weight of 475.56 g/mol, XLogP of 5.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-ethyl-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2H-chromen-7-ol is sourced from PubChem (CID 121423225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).