3-fluoro-4-(6-hydroxy-4-methyl-2H-chromen-3-yl)benzonitrile;3-(fluoromethyl)-1-(2-phenoxyethyl)azetidine

C29H28F2N2O3 — CID 144763231

IUPAC3-fluoro-4-(6-hydroxy-4-methyl-2H-chromen-3-yl)benzonitrile;3-(fluoromethyl)-1-(2-phenoxyethyl)azetidine
SMILESCC1=C(c2ccc(C#N)cc2F)COc2ccc(O)cc21.FCC1CN(CCOc2ccccc2)C1
InChIInChI=1S/C17H12FNO2.C12H16FNO/c1-10-14-7-12(20)3-5-17(14)21-9-15(10)13-4-2-11(8-19)6-16(13)18;13-8-11-9-14(10-11)6-7-15-12-4-2-1-3-5-12/h2-7,20H,9H2,1H3;1-5,11H,6-10H2
InChIKeyDTVVLWULZVQJEH-UHFFFAOYSA-N
MW490.55 g/mol
LogP5.69
Rot. Bonds6

About 3-fluoro-4-(6-hydroxy-4-methyl-2H-chromen-3-yl)benzonitrile;3-(fluoromethyl)-1-(2-phenoxyethyl)azetidine

3-fluoro-4-(6-hydroxy-4-methyl-2H-chromen-3-yl)benzonitrile;3-(fluoromethyl)-1-(2-phenoxyethyl)azetidine (PubChem CID 144763231) has the molecular formula C29H28F2N2O3 and a molecular weight of 490.55 g/mol. Its IUPAC name is 3-fluoro-4-(6-hydroxy-4-methyl-2H-chromen-3-yl)benzonitrile;3-(fluoromethyl)-1-(2-phenoxyethyl)azetidine.

Molecular Properties

Compound Name3-fluoro-4-(6-hydroxy-4-methyl-2H-chromen-3-yl)benzonitrile;3-(fluoromethyl)-1-(2-phenoxyethyl)azetidine
PubChem CID144763231
Molecular FormulaC29H28F2N2O3
Molecular Weight490.55 g/mol
Exact Mass490.21
IUPAC Name3-fluoro-4-(6-hydroxy-4-methyl-2H-chromen-3-yl)benzonitrile;3-(fluoromethyl)-1-(2-phenoxyethyl)azetidine
SMILESCC1=C(c2ccc(C#N)cc2F)COc2ccc(O)cc21.FCC1CN(CCOc2ccccc2)C1
InChIInChI=1S/C17H12FNO2.C12H16FNO/c1-10-14-7-12(20)3-5-17(14)21-9-15(10)13-4-2-11(8-19)6-16(13)18;13-8-11-9-14(10-11)6-7-15-12-4-2-1-3-5-12/h2-7,20H,9H2,1H3;1-5,11H,6-10H2
InChIKeyDTVVLWULZVQJEH-UHFFFAOYSA-N
XLogP5.69
TPSA65.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.55
LogP ≤ 55.69
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

3-(fluoromethyl)-1-(2-phenoxyethyl)azetidine;3-(5-fluoro-2-methylphenyl)-4-methyl-2H-chromen-6-ol
CID 145102646
4-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-hydroxy-4-methyl-2H-chromen-3-yl]benzonitrile
CID 86764356
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
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-(4-fluoro-2-methylphenyl)-4-methyl-2H-chromen-6-ol
CID 121410063
benzoic acid;(2R)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol
CID 87055832
3-(2-fluoro-5-hydroxyphenyl)-2-[4-[2-[3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4-methyl-2H-chromen-6-ol
CID 78132262
4-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]-2-methoxybenzonitrile
CID 121409870
4-[(2R)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]benzoic acid
CID 121423245

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(6-hydroxy-4-methyl-2H-chromen-3-yl)benzonitrile;3-(fluoromethyl)-1-(2-phenoxyethyl)azetidine?
The IUPAC name of 3-fluoro-4-(6-hydroxy-4-methyl-2H-chromen-3-yl)benzonitrile;3-(fluoromethyl)-1-(2-phenoxyethyl)azetidine (CID 144763231) is 3-fluoro-4-(6-hydroxy-4-methyl-2H-chromen-3-yl)benzonitrile;3-(fluoromethyl)-1-(2-phenoxyethyl)azetidine.
What is the SMILES notation for 3-fluoro-4-(6-hydroxy-4-methyl-2H-chromen-3-yl)benzonitrile;3-(fluoromethyl)-1-(2-phenoxyethyl)azetidine?
The canonical SMILES for 3-fluoro-4-(6-hydroxy-4-methyl-2H-chromen-3-yl)benzonitrile;3-(fluoromethyl)-1-(2-phenoxyethyl)azetidine is CC1=C(c2ccc(C#N)cc2F)COc2ccc(O)cc21.FCC1CN(CCOc2ccccc2)C1.
What is the InChIKey of 3-fluoro-4-(6-hydroxy-4-methyl-2H-chromen-3-yl)benzonitrile;3-(fluoromethyl)-1-(2-phenoxyethyl)azetidine?
The InChIKey is DTVVLWULZVQJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FNO2.C12H16FNO/c1-10-14-7-12(20)3-5-17(14)21-9-15(10)13-4-2-11(8-19)6-16(13)18;13-8-11-9-14(10-11)6-7-15-12-4-2-1-3-5-12/h2-7,20H,9H2,1H3;1-5,11H,6-10H2.
What are the key properties of 3-fluoro-4-(6-hydroxy-4-methyl-2H-chromen-3-yl)benzonitrile;3-(fluoromethyl)-1-(2-phenoxyethyl)azetidine?
3-fluoro-4-(6-hydroxy-4-methyl-2H-chromen-3-yl)benzonitrile;3-(fluoromethyl)-1-(2-phenoxyethyl)azetidine has a molecular weight of 490.55 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(6-hydroxy-4-methyl-2H-chromen-3-yl)benzonitrile;3-(fluoromethyl)-1-(2-phenoxyethyl)azetidine is sourced from PubChem (CID 144763231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).