(3R)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]butanenitrile

C24H28FNO2 — CID 142337629

IUPAC(3R)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]butanenitrile
SMILESCOc1ccc(F)c(C2CCC(COc3cccc([C@H](C)CC#N)c3)CC2)c1
InChIInChI=1S/C24H28FNO2/c1-17(12-13-26)20-4-3-5-22(14-20)28-16-18-6-8-19(9-7-18)23-15-21(27-2)10-11-24(23)25/h3-5,10-11,14-15,17-19H,6-9,12,16H2,1-2H3/t17-,18?,19?/m1/s1
InChIKeySVGCLLNHBGACPV-LMDPOFIKSA-N
MW381.49 g/mol
LogP6.20
Rot. Bonds7

About (3R)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]butanenitrile

(3R)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]butanenitrile (PubChem CID 142337629) has the molecular formula C24H28FNO2 and a molecular weight of 381.49 g/mol. Its IUPAC name is (3R)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]butanenitrile.

Molecular Properties

Compound Name(3R)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]butanenitrile
PubChem CID142337629
Molecular FormulaC24H28FNO2
Molecular Weight381.49 g/mol
Exact Mass381.21
IUPAC Name(3R)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]butanenitrile
SMILESCOc1ccc(F)c(C2CCC(COc3cccc([C@H](C)CC#N)c3)CC2)c1
InChIInChI=1S/C24H28FNO2/c1-17(12-13-26)20-4-3-5-22(14-20)28-16-18-6-8-19(9-7-18)23-15-21(27-2)10-11-24(23)25/h3-5,10-11,14-15,17-19H,6-9,12,16H2,1-2H3/t17-,18?,19?/m1/s1
InChIKeySVGCLLNHBGACPV-LMDPOFIKSA-N
XLogP6.20
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.49
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]butanenitrile with MolForge

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Related Compounds

(4S)-4-cyclopropyl-4-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]butan-2-one
CID 157291799
(2S,3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propanoic acid
CID 155516498
[(2S)-1-cyclopropyl-2-fluoro-1-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propan-2-yl]phosphonic acid
CID 167176194
(3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-methylpropanoic acid;sulfane
CID 157238722
[(2S)-2-cyclopropyl-2-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]ethyl]-ethylphosphinic acid
CID 167176174
(3R)-3-(3-methoxyphenyl)butanenitrile
CID 102340141
3-[3-(cyclopropylmethoxy)phenyl]-3-methoxypropanenitrile
CID 153142202
3-[3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 146351184
(2R)-2-[3-(cyclopropylmethoxy)phenyl]propan-1-amine
CID 143948375
3-[3-(cyclopropylmethoxy)phenyl]butanal
CID 117311168
(2R,3S)-3-[3-[[4-(2-chloro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-3-cyclopropyl-2-fluoro-2-methylpropanoic acid
CID 134465914
[(2S)-2-hydroxy-2-[3-[[4-(5-methoxy-2-piperidin-1-ylphenyl)cyclohexyl]methoxy]phenyl]ethyl]-methylphosphinic acid
CID 177151636

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]butanenitrile?
The IUPAC name of (3R)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]butanenitrile (CID 142337629) is (3R)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]butanenitrile.
What is the SMILES notation for (3R)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]butanenitrile?
The canonical SMILES for (3R)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]butanenitrile is COc1ccc(F)c(C2CCC(COc3cccc([C@H](C)CC#N)c3)CC2)c1.
What is the InChIKey of (3R)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]butanenitrile?
The InChIKey is SVGCLLNHBGACPV-LMDPOFIKSA-N. The full InChI is InChI=1S/C24H28FNO2/c1-17(12-13-26)20-4-3-5-22(14-20)28-16-18-6-8-19(9-7-18)23-15-21(27-2)10-11-24(23)25/h3-5,10-11,14-15,17-19H,6-9,12,16H2,1-2H3/t17-,18?,19?/m1/s1.
What are the key properties of (3R)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]butanenitrile?
(3R)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]butanenitrile has a molecular weight of 381.49 g/mol, XLogP of 6.20, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]butanenitrile is sourced from PubChem (CID 142337629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).