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

C27H29FN2O3 — CID 155394401

IUPAC2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-iminocyclopenten-1-yl)-4-methyl-2H-chromen-6-ol
SMILES[H]/N=C1\CC=C(C2=C(C)c3cc(O)ccc3OC2c2ccc(OCCN3CC(CF)C3)cc2)C1
InChIInChI=1S/C27H29FN2O3/c1-17-24-13-22(31)6-9-25(24)33-27(26(17)20-2-5-21(29)12-20)19-3-7-23(8-4-19)32-11-10-30-15-18(14-28)16-30/h2-4,6-9,13,18,27,29,31H,5,10-12,14-16H2,1H3/b29-21+
InChIKeyDNUAJSONGQTWIU-XHLNEMQHSA-N
MW448.54 g/mol
LogP5.32
Rot. Bonds7

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

2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-iminocyclopenten-1-yl)-4-methyl-2H-chromen-6-ol (PubChem CID 155394401) has the molecular formula C27H29FN2O3 and a molecular weight of 448.54 g/mol. Its IUPAC name is 2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-iminocyclopenten-1-yl)-4-methyl-2H-chromen-6-ol.

Molecular Properties

Compound Name2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-iminocyclopenten-1-yl)-4-methyl-2H-chromen-6-ol
PubChem CID155394401
Molecular FormulaC27H29FN2O3
Molecular Weight448.54 g/mol
Exact Mass448.22
IUPAC Name2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-iminocyclopenten-1-yl)-4-methyl-2H-chromen-6-ol
SMILES[H]/N=C1\CC=C(C2=C(C)c3cc(O)ccc3OC2c2ccc(OCCN3CC(CF)C3)cc2)C1
InChIInChI=1S/C27H29FN2O3/c1-17-24-13-22(31)6-9-25(24)33-27(26(17)20-2-5-21(29)12-20)19-3-7-23(8-4-19)32-11-10-30-15-18(14-28)16-30/h2-4,6-9,13,18,27,29,31H,5,10-12,14-16H2,1H3/b29-21+
InChIKeyDNUAJSONGQTWIU-XHLNEMQHSA-N
XLogP5.32
TPSA65.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.54
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(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-(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
(2S)-3-(2-ethoxy-3-hydroxyphenyl)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-2H-chromen-6-ol
CID 121410090
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)pyrrolidin-1-yl]ethoxy]phenyl]-4-methyl-3-phenyl-2H-chromen-6-ol
CID 78132252
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)-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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-iminocyclopenten-1-yl)-4-methyl-2H-chromen-6-ol?
The IUPAC name of 2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-iminocyclopenten-1-yl)-4-methyl-2H-chromen-6-ol (CID 155394401) is 2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-iminocyclopenten-1-yl)-4-methyl-2H-chromen-6-ol.
What is the SMILES notation for 2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-iminocyclopenten-1-yl)-4-methyl-2H-chromen-6-ol?
The canonical SMILES for 2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-iminocyclopenten-1-yl)-4-methyl-2H-chromen-6-ol is [H]/N=C1\CC=C(C2=C(C)c3cc(O)ccc3OC2c2ccc(OCCN3CC(CF)C3)cc2)C1.
What is the InChIKey of 2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-iminocyclopenten-1-yl)-4-methyl-2H-chromen-6-ol?
The InChIKey is DNUAJSONGQTWIU-XHLNEMQHSA-N. The full InChI is InChI=1S/C27H29FN2O3/c1-17-24-13-22(31)6-9-25(24)33-27(26(17)20-2-5-21(29)12-20)19-3-7-23(8-4-19)32-11-10-30-15-18(14-28)16-30/h2-4,6-9,13,18,27,29,31H,5,10-12,14-16H2,1H3/b29-21+.
What are the key properties of 2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-iminocyclopenten-1-yl)-4-methyl-2H-chromen-6-ol?
2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-iminocyclopenten-1-yl)-4-methyl-2H-chromen-6-ol has a molecular weight of 448.54 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-iminocyclopenten-1-yl)-4-methyl-2H-chromen-6-ol is sourced from PubChem (CID 155394401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).