(2S)-2-cyano-2-[4-(difluoromethoxy)phenyl]-3,3-dimethyl-4-(3-phenoxyphenyl)butanoate

C26H22F2NO4- — CID 154175572

IUPAC(2S)-2-cyano-2-[4-(difluoromethoxy)phenyl]-3,3-dimethyl-4-(3-phenoxyphenyl)butanoate
SMILESCC(C)(Cc1cccc(Oc2ccccc2)c1)[C@](C#N)(C(=O)[O-])c1ccc(OC(F)F)cc1
InChIInChI=1S/C26H23F2NO4/c1-25(2,16-18-7-6-10-22(15-18)32-20-8-4-3-5-9-20)26(17-29,23(30)31)19-11-13-21(14-12-19)33-24(27)28/h3-15,24H,16H2,1-2H3,(H,30,31)/p-1/t26-/m0/s1
InChIKeyHTMBIQFQBNRSTG-SANMLTNESA-M
MW450.46 g/mol
LogP4.86
Rot. Bonds9

About (2S)-2-cyano-2-[4-(difluoromethoxy)phenyl]-3,3-dimethyl-4-(3-phenoxyphenyl)butanoate

(2S)-2-cyano-2-[4-(difluoromethoxy)phenyl]-3,3-dimethyl-4-(3-phenoxyphenyl)butanoate (PubChem CID 154175572) has the molecular formula C26H22F2NO4- and a molecular weight of 450.46 g/mol. Its IUPAC name is (2S)-2-cyano-2-[4-(difluoromethoxy)phenyl]-3,3-dimethyl-4-(3-phenoxyphenyl)butanoate.

Molecular Properties

Compound Name(2S)-2-cyano-2-[4-(difluoromethoxy)phenyl]-3,3-dimethyl-4-(3-phenoxyphenyl)butanoate
PubChem CID154175572
Molecular FormulaC26H22F2NO4-
Molecular Weight450.46 g/mol
Exact Mass450.15
IUPAC Name(2S)-2-cyano-2-[4-(difluoromethoxy)phenyl]-3,3-dimethyl-4-(3-phenoxyphenyl)butanoate
SMILESCC(C)(Cc1cccc(Oc2ccccc2)c1)[C@](C#N)(C(=O)[O-])c1ccc(OC(F)F)cc1
InChIInChI=1S/C26H23F2NO4/c1-25(2,16-18-7-6-10-22(15-18)32-20-8-4-3-5-9-20)26(17-29,23(30)31)19-11-13-21(14-12-19)33-24(27)28/h3-15,24H,16H2,1-2H3,(H,30,31)/p-1/t26-/m0/s1
InChIKeyHTMBIQFQBNRSTG-SANMLTNESA-M
XLogP4.86
TPSA82.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyano-2-[4-(difluoromethoxy)-2-[(3-phenoxyphenyl)methyl]phenyl]-3-methylbutanoate
CID 150649731
1-(difluoromethoxy)-4-[2-[3-[4-(difluoromethoxy)phenyl]-3-methyl-1-(3-phenoxyphenyl)pentan-2-yl]oxy-3-methyl-1-(3-phenoxyphenyl)pentan-3-yl]benzene
CID 152671772
2-[3-(difluoromethoxy)phenyl]-N-(2-hydroxy-2-phenylpropyl)acetamide
CID 111334767
1-(difluoromethoxy)-3-(2-phenoxypropyl)benzene
CID 145445557
2-[3-(difluoromethoxy)phenyl]acetonitrile
CID 2737017
2-[3-(difluoromethoxy)phenyl]-2-(propylamino)propanoic acid
CID 43754107
2-[3-(4-aminophenoxy)phenyl]-2-methylpropanenitrile
CID 116996664
3-[4-(difluoromethoxy)phenyl]-3-hydroxybutanoic acid
CID 62395470
2-[4-(difluoromethoxy)phenyl]-N-(1,1-diphenylethyl)acetamide
CID 56522955
2-[4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]phenoxy]acetic acid
CID 19972046
2-[hydroxy-(3-phenoxyphenyl)methyl]-2-methylbutanenitrile
CID 79124896
1-[3-methyl-6-(3-phenoxyphenyl)hex-1-en-3-yl]-4-propan-2-yloxybenzene
CID 70413302

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyano-2-[4-(difluoromethoxy)phenyl]-3,3-dimethyl-4-(3-phenoxyphenyl)butanoate?
The IUPAC name of (2S)-2-cyano-2-[4-(difluoromethoxy)phenyl]-3,3-dimethyl-4-(3-phenoxyphenyl)butanoate (CID 154175572) is (2S)-2-cyano-2-[4-(difluoromethoxy)phenyl]-3,3-dimethyl-4-(3-phenoxyphenyl)butanoate.
What is the SMILES notation for (2S)-2-cyano-2-[4-(difluoromethoxy)phenyl]-3,3-dimethyl-4-(3-phenoxyphenyl)butanoate?
The canonical SMILES for (2S)-2-cyano-2-[4-(difluoromethoxy)phenyl]-3,3-dimethyl-4-(3-phenoxyphenyl)butanoate is CC(C)(Cc1cccc(Oc2ccccc2)c1)[C@](C#N)(C(=O)[O-])c1ccc(OC(F)F)cc1.
What is the InChIKey of (2S)-2-cyano-2-[4-(difluoromethoxy)phenyl]-3,3-dimethyl-4-(3-phenoxyphenyl)butanoate?
The InChIKey is HTMBIQFQBNRSTG-SANMLTNESA-M. The full InChI is InChI=1S/C26H23F2NO4/c1-25(2,16-18-7-6-10-22(15-18)32-20-8-4-3-5-9-20)26(17-29,23(30)31)19-11-13-21(14-12-19)33-24(27)28/h3-15,24H,16H2,1-2H3,(H,30,31)/p-1/t26-/m0/s1.
What are the key properties of (2S)-2-cyano-2-[4-(difluoromethoxy)phenyl]-3,3-dimethyl-4-(3-phenoxyphenyl)butanoate?
(2S)-2-cyano-2-[4-(difluoromethoxy)phenyl]-3,3-dimethyl-4-(3-phenoxyphenyl)butanoate has a molecular weight of 450.46 g/mol, XLogP of 4.86, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyano-2-[4-(difluoromethoxy)phenyl]-3,3-dimethyl-4-(3-phenoxyphenyl)butanoate is sourced from PubChem (CID 154175572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).