2-cyano-2-[4-(difluoromethoxy)-2-[(3-phenoxyphenyl)methyl]phenyl]-3-methylbutanoate

C26H22F2NO4- — CID 150649731

IUPAC2-cyano-2-[4-(difluoromethoxy)-2-[(3-phenoxyphenyl)methyl]phenyl]-3-methylbutanoate
SMILESCC(C)C(C#N)(C(=O)[O-])c1ccc(OC(F)F)cc1Cc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C26H23F2NO4/c1-17(2)26(16-29,24(30)31)23-12-11-22(33-25(27)28)15-19(23)13-18-7-6-10-21(14-18)32-20-8-4-3-5-9-20/h3-12,14-15,17,25H,13H2,1-2H3,(H,30,31)/p-1
InChIKeyJBPRRPXWLIBGSH-UHFFFAOYSA-M
MW450.46 g/mol
LogP4.84
Rot. Bonds9

About 2-cyano-2-[4-(difluoromethoxy)-2-[(3-phenoxyphenyl)methyl]phenyl]-3-methylbutanoate

2-cyano-2-[4-(difluoromethoxy)-2-[(3-phenoxyphenyl)methyl]phenyl]-3-methylbutanoate (PubChem CID 150649731) has the molecular formula C26H22F2NO4- and a molecular weight of 450.46 g/mol. Its IUPAC name is 2-cyano-2-[4-(difluoromethoxy)-2-[(3-phenoxyphenyl)methyl]phenyl]-3-methylbutanoate.

Molecular Properties

Compound Name2-cyano-2-[4-(difluoromethoxy)-2-[(3-phenoxyphenyl)methyl]phenyl]-3-methylbutanoate
PubChem CID150649731
Molecular FormulaC26H22F2NO4-
Molecular Weight450.46 g/mol
Exact Mass450.15
IUPAC Name2-cyano-2-[4-(difluoromethoxy)-2-[(3-phenoxyphenyl)methyl]phenyl]-3-methylbutanoate
SMILESCC(C)C(C#N)(C(=O)[O-])c1ccc(OC(F)F)cc1Cc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C26H23F2NO4/c1-17(2)26(16-29,24(30)31)23-12-11-22(33-25(27)28)15-19(23)13-18-7-6-10-21(14-18)32-20-8-4-3-5-9-20/h3-12,14-15,17,25H,13H2,1-2H3,(H,30,31)/p-1
InChIKeyJBPRRPXWLIBGSH-UHFFFAOYSA-M
XLogP4.84
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 ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-cyano-2-[4-(difluoromethoxy)phenyl]-3,3-dimethyl-4-(3-phenoxyphenyl)butanoate
CID 154175572
2-[2-benzyl-3-phenoxy-4-(trifluoromethoxy)phenyl]-2-cyano-3-methylbutanoate
CID 151623752
2-[2-benzyl-4-(difluoromethoxy)-3-phenoxyphenyl]-2-cyano-3-methylbutanoic acid
CID 154131601
2-cyano-2-[4-(difluoromethoxy)-5-methyl-5-phenoxycyclohexa-1,3-dien-1-yl]-3-methylbutanoate
CID 151089345
1-(difluoromethoxy)-3-(2-phenoxypropyl)benzene
CID 145445557
2-[3-(difluoromethoxy)phenyl]acetonitrile
CID 2737017
2-[3-(4-fluorophenoxy)phenyl]acetic acid
CID 138754182
2-[[2-(3-phenoxyphenyl)acetyl]amino]propanoic acid
CID 162228691
2-[3-(difluoromethoxy)phenyl]-N-(2-hydroxy-2-phenylpropyl)acetamide
CID 111334767
[3-(difluoromethoxy)phenyl]methanol
CID 2736994
2-(3-phenoxyphenyl)-N-(trifluoromethyl)acetamide
CID 174660546
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

Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-[4-(difluoromethoxy)-2-[(3-phenoxyphenyl)methyl]phenyl]-3-methylbutanoate?
The IUPAC name of 2-cyano-2-[4-(difluoromethoxy)-2-[(3-phenoxyphenyl)methyl]phenyl]-3-methylbutanoate (CID 150649731) is 2-cyano-2-[4-(difluoromethoxy)-2-[(3-phenoxyphenyl)methyl]phenyl]-3-methylbutanoate.
What is the SMILES notation for 2-cyano-2-[4-(difluoromethoxy)-2-[(3-phenoxyphenyl)methyl]phenyl]-3-methylbutanoate?
The canonical SMILES for 2-cyano-2-[4-(difluoromethoxy)-2-[(3-phenoxyphenyl)methyl]phenyl]-3-methylbutanoate is CC(C)C(C#N)(C(=O)[O-])c1ccc(OC(F)F)cc1Cc1cccc(Oc2ccccc2)c1.
What is the InChIKey of 2-cyano-2-[4-(difluoromethoxy)-2-[(3-phenoxyphenyl)methyl]phenyl]-3-methylbutanoate?
The InChIKey is JBPRRPXWLIBGSH-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H23F2NO4/c1-17(2)26(16-29,24(30)31)23-12-11-22(33-25(27)28)15-19(23)13-18-7-6-10-21(14-18)32-20-8-4-3-5-9-20/h3-12,14-15,17,25H,13H2,1-2H3,(H,30,31)/p-1.
What are the key properties of 2-cyano-2-[4-(difluoromethoxy)-2-[(3-phenoxyphenyl)methyl]phenyl]-3-methylbutanoate?
2-cyano-2-[4-(difluoromethoxy)-2-[(3-phenoxyphenyl)methyl]phenyl]-3-methylbutanoate has a molecular weight of 450.46 g/mol, XLogP of 4.84, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-[4-(difluoromethoxy)-2-[(3-phenoxyphenyl)methyl]phenyl]-3-methylbutanoate is sourced from PubChem (CID 150649731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).