3-[2-(3-fluoro-4-methoxyphenyl)-2-hydroxyethoxy]-4-methylbenzonitrile

C17H16FNO3 — CID 109416668

IUPAC3-[2-(3-fluoro-4-methoxyphenyl)-2-hydroxyethoxy]-4-methylbenzonitrile
SMILESCOc1ccc(C(O)COc2cc(C#N)ccc2C)cc1F
InChIInChI=1S/C17H16FNO3/c1-11-3-4-12(9-19)7-17(11)22-10-15(20)13-5-6-16(21-2)14(18)8-13/h3-8,15,20H,10H2,1-2H3
InChIKeyCAPVKRCQYQIKEQ-UHFFFAOYSA-N
MW301.32 g/mol
LogP3.13
Rot. Bonds5

About 3-[2-(3-fluoro-4-methoxyphenyl)-2-hydroxyethoxy]-4-methylbenzonitrile

3-[2-(3-fluoro-4-methoxyphenyl)-2-hydroxyethoxy]-4-methylbenzonitrile (PubChem CID 109416668) has the molecular formula C17H16FNO3 and a molecular weight of 301.32 g/mol. Its IUPAC name is 3-[2-(3-fluoro-4-methoxyphenyl)-2-hydroxyethoxy]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[2-(3-fluoro-4-methoxyphenyl)-2-hydroxyethoxy]-4-methylbenzonitrile
PubChem CID109416668
Molecular FormulaC17H16FNO3
Molecular Weight301.32 g/mol
Exact Mass301.11
IUPAC Name3-[2-(3-fluoro-4-methoxyphenyl)-2-hydroxyethoxy]-4-methylbenzonitrile
SMILESCOc1ccc(C(O)COc2cc(C#N)ccc2C)cc1F
InChIInChI=1S/C17H16FNO3/c1-11-3-4-12(9-19)7-17(11)22-10-15(20)13-5-6-16(21-2)14(18)8-13/h3-8,15,20H,10H2,1-2H3
InChIKeyCAPVKRCQYQIKEQ-UHFFFAOYSA-N
XLogP3.13
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-fluoro-4-methoxyphenyl)methoxy]-4-methylbenzonitrile
CID 103760137
4-[2-(4-aminophenyl)-2-hydroxyethoxy]-3-fluorobenzonitrile
CID 107670256
4-[2-(2-fluorophenyl)-2-hydroxyethoxy]-3-methoxybenzonitrile
CID 110885092
3-fluoro-4-[2-(4-fluoro-2-methylphenyl)-2-hydroxyethoxy]benzonitrile
CID 109416164
3-(2,2-difluoroethoxy)-4-methylbenzonitrile
CID 104853689
3-chloro-4-[2-hydroxy-2-(3-methoxyphenyl)ethoxy]benzonitrile
CID 81135278
ethane;4-[1-(3-fluoro-4-methoxyphenyl)ethyl]benzonitrile
CID 143144080
2-(2-fluoro-6-methoxyphenoxy)-1-(3-fluoro-4-methoxyphenyl)ethanol
CID 109416014
4-[[2-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]methyl]-3-methylbenzonitrile
CID 104930207
(1R)-2-bromo-1-(3-fluoro-4-methoxyphenyl)ethanol
CID 83000611
2-amino-1-(3-fluoro-4-methoxyphenyl)ethanol
CID 13079645
3-fluoro-4-(2-hydroxy-3-propan-2-yloxypropoxy)benzonitrile
CID 103849787

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-fluoro-4-methoxyphenyl)-2-hydroxyethoxy]-4-methylbenzonitrile?
The IUPAC name of 3-[2-(3-fluoro-4-methoxyphenyl)-2-hydroxyethoxy]-4-methylbenzonitrile (CID 109416668) is 3-[2-(3-fluoro-4-methoxyphenyl)-2-hydroxyethoxy]-4-methylbenzonitrile.
What is the SMILES notation for 3-[2-(3-fluoro-4-methoxyphenyl)-2-hydroxyethoxy]-4-methylbenzonitrile?
The canonical SMILES for 3-[2-(3-fluoro-4-methoxyphenyl)-2-hydroxyethoxy]-4-methylbenzonitrile is COc1ccc(C(O)COc2cc(C#N)ccc2C)cc1F.
What is the InChIKey of 3-[2-(3-fluoro-4-methoxyphenyl)-2-hydroxyethoxy]-4-methylbenzonitrile?
The InChIKey is CAPVKRCQYQIKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO3/c1-11-3-4-12(9-19)7-17(11)22-10-15(20)13-5-6-16(21-2)14(18)8-13/h3-8,15,20H,10H2,1-2H3.
What are the key properties of 3-[2-(3-fluoro-4-methoxyphenyl)-2-hydroxyethoxy]-4-methylbenzonitrile?
3-[2-(3-fluoro-4-methoxyphenyl)-2-hydroxyethoxy]-4-methylbenzonitrile has a molecular weight of 301.32 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-fluoro-4-methoxyphenyl)-2-hydroxyethoxy]-4-methylbenzonitrile is sourced from PubChem (CID 109416668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).