(2S)-2-(4-fluorophenyl)-4-(3-methoxyphenyl)-4-oxobutanenitrile

C17H14FNO2 — CID 1483901

IUPAC(2S)-2-(4-fluorophenyl)-4-(3-methoxyphenyl)-4-oxobutanenitrile
SMILESCOc1cccc(C(=O)C[C@H](C#N)c2ccc(F)cc2)c1
InChIInChI=1S/C17H14FNO2/c1-21-16-4-2-3-13(9-16)17(20)10-14(11-19)12-5-7-15(18)8-6-12/h2-9,14H,10H2,1H3/t14-/m1/s1
InChIKeyMQOVNIPNHHLRQI-CQSZACIVSA-N
MW283.30 g/mol
LogP3.71
Rot. Bonds5

About (2S)-2-(4-fluorophenyl)-4-(3-methoxyphenyl)-4-oxobutanenitrile

(2S)-2-(4-fluorophenyl)-4-(3-methoxyphenyl)-4-oxobutanenitrile (PubChem CID 1483901) has the molecular formula C17H14FNO2 and a molecular weight of 283.30 g/mol. Its IUPAC name is (2S)-2-(4-fluorophenyl)-4-(3-methoxyphenyl)-4-oxobutanenitrile.

Molecular Properties

Compound Name(2S)-2-(4-fluorophenyl)-4-(3-methoxyphenyl)-4-oxobutanenitrile
PubChem CID1483901
Molecular FormulaC17H14FNO2
Molecular Weight283.30 g/mol
Exact Mass283.10
IUPAC Name(2S)-2-(4-fluorophenyl)-4-(3-methoxyphenyl)-4-oxobutanenitrile
SMILESCOc1cccc(C(=O)C[C@H](C#N)c2ccc(F)cc2)c1
InChIInChI=1S/C17H14FNO2/c1-21-16-4-2-3-13(9-16)17(20)10-14(11-19)12-5-7-15(18)8-6-12/h2-9,14H,10H2,1H3/t14-/m1/s1
InChIKeyMQOVNIPNHHLRQI-CQSZACIVSA-N
XLogP3.71
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(R)-cyano-(4-fluorophenyl)methyl]-3-methoxybenzamide
CID 9246130
5-(3-methoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 2759683
3-hydroxy-3-iodo-1-(3-methoxyphenyl)propan-1-one
CID 134358093
4-[1-cyano-2-(3-methoxyphenyl)ethyl]benzoic acid
CID 82141126
3-amino-1-(3-methoxyphenyl)-4-methylpentan-1-one
CID 116606296
[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-methoxybenzoate
CID 46860533
2-(3-methoxybenzoyl)butanenitrile
CID 15416394
1-(3-methoxyphenyl)-3-phenylpentan-1-one
CID 72785339
2-hydroxy-1-(3-methoxyphenyl)ethanone
CID 23505111
(3S)-3-cyano-3-(4-methoxyphenyl)propanoate
CID 7350517
2-(3-fluorophenyl)-1-(3-methoxyphenyl)ethanone
CID 60797583
4-oxo-2-phenyl-4-[3-(trifluoromethyl)phenyl]butanenitrile
CID 154093676

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-fluorophenyl)-4-(3-methoxyphenyl)-4-oxobutanenitrile?
The IUPAC name of (2S)-2-(4-fluorophenyl)-4-(3-methoxyphenyl)-4-oxobutanenitrile (CID 1483901) is (2S)-2-(4-fluorophenyl)-4-(3-methoxyphenyl)-4-oxobutanenitrile.
What is the SMILES notation for (2S)-2-(4-fluorophenyl)-4-(3-methoxyphenyl)-4-oxobutanenitrile?
The canonical SMILES for (2S)-2-(4-fluorophenyl)-4-(3-methoxyphenyl)-4-oxobutanenitrile is COc1cccc(C(=O)C[C@H](C#N)c2ccc(F)cc2)c1.
What is the InChIKey of (2S)-2-(4-fluorophenyl)-4-(3-methoxyphenyl)-4-oxobutanenitrile?
The InChIKey is MQOVNIPNHHLRQI-CQSZACIVSA-N. The full InChI is InChI=1S/C17H14FNO2/c1-21-16-4-2-3-13(9-16)17(20)10-14(11-19)12-5-7-15(18)8-6-12/h2-9,14H,10H2,1H3/t14-/m1/s1.
What are the key properties of (2S)-2-(4-fluorophenyl)-4-(3-methoxyphenyl)-4-oxobutanenitrile?
(2S)-2-(4-fluorophenyl)-4-(3-methoxyphenyl)-4-oxobutanenitrile has a molecular weight of 283.30 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-fluorophenyl)-4-(3-methoxyphenyl)-4-oxobutanenitrile is sourced from PubChem (CID 1483901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).