2-[(1S)-3-(4-bromophenyl)-1-[2-[(2-methylphenyl)methoxy]phenyl]-3-oxopropyl]propanedinitrile

C26H21BrN2O2 — CID 28925090

IUPAC2-[(1S)-3-(4-bromophenyl)-1-[2-[(2-methylphenyl)methoxy]phenyl]-3-oxopropyl]propanedinitrile
SMILESCc1ccccc1COc1ccccc1[C@@H](CC(=O)c1ccc(Br)cc1)C(C#N)C#N
InChIInChI=1S/C26H21BrN2O2/c1-18-6-2-3-7-20(18)17-31-26-9-5-4-8-23(26)24(21(15-28)16-29)14-25(30)19-10-12-22(27)13-11-19/h2-13,21,24H,14,17H2,1H3/t24-/m0/s1
InChIKeyHDSXHTSBGNRIQT-DEOSSOPVSA-N
MW473.37 g/mol
LogP6.36
Rot. Bonds8

About 2-[(1S)-3-(4-bromophenyl)-1-[2-[(2-methylphenyl)methoxy]phenyl]-3-oxopropyl]propanedinitrile

2-[(1S)-3-(4-bromophenyl)-1-[2-[(2-methylphenyl)methoxy]phenyl]-3-oxopropyl]propanedinitrile (PubChem CID 28925090) has the molecular formula C26H21BrN2O2 and a molecular weight of 473.37 g/mol. Its IUPAC name is 2-[(1S)-3-(4-bromophenyl)-1-[2-[(2-methylphenyl)methoxy]phenyl]-3-oxopropyl]propanedinitrile.

Molecular Properties

Compound Name2-[(1S)-3-(4-bromophenyl)-1-[2-[(2-methylphenyl)methoxy]phenyl]-3-oxopropyl]propanedinitrile
PubChem CID28925090
Molecular FormulaC26H21BrN2O2
Molecular Weight473.37 g/mol
Exact Mass472.08
IUPAC Name2-[(1S)-3-(4-bromophenyl)-1-[2-[(2-methylphenyl)methoxy]phenyl]-3-oxopropyl]propanedinitrile
SMILESCc1ccccc1COc1ccccc1[C@@H](CC(=O)c1ccc(Br)cc1)C(C#N)C#N
InChIInChI=1S/C26H21BrN2O2/c1-18-6-2-3-7-20(18)17-31-26-9-5-4-8-23(26)24(21(15-28)16-29)14-25(30)19-10-12-22(27)13-11-19/h2-13,21,24H,14,17H2,1H3/t24-/m0/s1
InChIKeyHDSXHTSBGNRIQT-DEOSSOPVSA-N
XLogP6.36
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.37
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1S)-3-(4-bromophenyl)-3-oxo-1-thiophen-2-ylpropyl]propanedinitrile
CID 25273811
(1S)-1-[2-[(2-methylphenyl)methoxy]phenyl]ethanol
CID 78931579
4-bromo-3-[(2-methylphenyl)methoxy]benzoic acid
CID 114103815
(1S)-1-[2-[(2-methylphenyl)methoxy]phenyl]ethanamine
CID 30079943
ethyl 4-(4-bromophenyl)-2-cyano-4-oxobutanoate
CID 69499784
(2S,3R)-2-(4-bromophenyl)-3-(4-methoxyphenyl)-5-oxo-5-phenylpentanenitrile
CID 1270321
1-(4-bromophenyl)-2-(2-methoxyphenyl)ethanone
CID 43160435
5-fluoro-2-[(2-methylphenyl)methoxy]benzoic acid
CID 113281422
2-[[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile
CID 63366051
2-[(2-methylphenyl)methoxy]benzamide
CID 7642222
2-[(2-propan-2-ylphenoxy)methyl]benzonitrile
CID 22688243
5-methyl-2-[(2-methylphenyl)methoxy]benzoic acid
CID 25109956

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-3-(4-bromophenyl)-1-[2-[(2-methylphenyl)methoxy]phenyl]-3-oxopropyl]propanedinitrile?
The IUPAC name of 2-[(1S)-3-(4-bromophenyl)-1-[2-[(2-methylphenyl)methoxy]phenyl]-3-oxopropyl]propanedinitrile (CID 28925090) is 2-[(1S)-3-(4-bromophenyl)-1-[2-[(2-methylphenyl)methoxy]phenyl]-3-oxopropyl]propanedinitrile.
What is the SMILES notation for 2-[(1S)-3-(4-bromophenyl)-1-[2-[(2-methylphenyl)methoxy]phenyl]-3-oxopropyl]propanedinitrile?
The canonical SMILES for 2-[(1S)-3-(4-bromophenyl)-1-[2-[(2-methylphenyl)methoxy]phenyl]-3-oxopropyl]propanedinitrile is Cc1ccccc1COc1ccccc1[C@@H](CC(=O)c1ccc(Br)cc1)C(C#N)C#N.
What is the InChIKey of 2-[(1S)-3-(4-bromophenyl)-1-[2-[(2-methylphenyl)methoxy]phenyl]-3-oxopropyl]propanedinitrile?
The InChIKey is HDSXHTSBGNRIQT-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H21BrN2O2/c1-18-6-2-3-7-20(18)17-31-26-9-5-4-8-23(26)24(21(15-28)16-29)14-25(30)19-10-12-22(27)13-11-19/h2-13,21,24H,14,17H2,1H3/t24-/m0/s1.
What are the key properties of 2-[(1S)-3-(4-bromophenyl)-1-[2-[(2-methylphenyl)methoxy]phenyl]-3-oxopropyl]propanedinitrile?
2-[(1S)-3-(4-bromophenyl)-1-[2-[(2-methylphenyl)methoxy]phenyl]-3-oxopropyl]propanedinitrile has a molecular weight of 473.37 g/mol, XLogP of 6.36, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-3-(4-bromophenyl)-1-[2-[(2-methylphenyl)methoxy]phenyl]-3-oxopropyl]propanedinitrile is sourced from PubChem (CID 28925090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).