2-[2-benzyl-4-(difluoromethoxy)-3-phenoxyphenyl]-2-cyano-3-methylbutanoic acid

C26H23F2NO4 — CID 154131601

IUPAC2-[2-benzyl-4-(difluoromethoxy)-3-phenoxyphenyl]-2-cyano-3-methylbutanoic acid
SMILESCC(C)C(C#N)(C(=O)O)c1ccc(OC(F)F)c(Oc2ccccc2)c1Cc1ccccc1
InChIInChI=1S/C26H23F2NO4/c1-17(2)26(16-29,24(30)31)21-13-14-22(33-25(27)28)23(32-19-11-7-4-8-12-19)20(21)15-18-9-5-3-6-10-18/h3-14,17,25H,15H2,1-2H3,(H,30,31)
InChIKeyKKAAWERWCRMGKR-UHFFFAOYSA-N
MW451.47 g/mol
LogP6.17
Rot. Bonds9

About 2-[2-benzyl-4-(difluoromethoxy)-3-phenoxyphenyl]-2-cyano-3-methylbutanoic acid

2-[2-benzyl-4-(difluoromethoxy)-3-phenoxyphenyl]-2-cyano-3-methylbutanoic acid (PubChem CID 154131601) has the molecular formula C26H23F2NO4 and a molecular weight of 451.47 g/mol. Its IUPAC name is 2-[2-benzyl-4-(difluoromethoxy)-3-phenoxyphenyl]-2-cyano-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[2-benzyl-4-(difluoromethoxy)-3-phenoxyphenyl]-2-cyano-3-methylbutanoic acid
PubChem CID154131601
Molecular FormulaC26H23F2NO4
Molecular Weight451.47 g/mol
Exact Mass451.16
IUPAC Name2-[2-benzyl-4-(difluoromethoxy)-3-phenoxyphenyl]-2-cyano-3-methylbutanoic acid
SMILESCC(C)C(C#N)(C(=O)O)c1ccc(OC(F)F)c(Oc2ccccc2)c1Cc1ccccc1
InChIInChI=1S/C26H23F2NO4/c1-17(2)26(16-29,24(30)31)21-13-14-22(33-25(27)28)23(32-19-11-7-4-8-12-19)20(21)15-18-9-5-3-6-10-18/h3-14,17,25H,15H2,1-2H3,(H,30,31)
InChIKeyKKAAWERWCRMGKR-UHFFFAOYSA-N
XLogP6.17
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.47
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-benzyl-3-phenoxy-4-(trifluoromethoxy)phenyl]-2-cyano-3-methylbutanoate
CID 151623752
2-cyano-2-[4-(difluoromethoxy)-2-[(3-phenoxyphenyl)methyl]phenyl]-3-methylbutanoate
CID 150649731
1-[2-(difluoromethoxy)phenyl]-2-phenylethanone
CID 61079927
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(difluoromethoxy)benzamide
CID 39963779
2-cyano-2-[4-(difluoromethoxy)-5-methyl-5-phenoxycyclohexa-1,3-dien-1-yl]-3-methylbutanoate
CID 151089345
2-cyano-N-[2-(difluoromethoxy)phenyl]-2-methylbutanamide
CID 114291079
2-[2-(difluoromethoxy)benzoyl]propanedinitrile
CID 112732107
(2S)-2-cyano-2-[4-(difluoromethoxy)phenyl]-3,3-dimethyl-4-(3-phenoxyphenyl)butanoate
CID 154175572
N-(2-cyanobutan-2-yl)-2-(difluoromethoxy)benzamide
CID 61119977
difluoromethoxybenzene;ethane
CID 142246454
2-(difluoromethoxy)-N-(1-hydroxypropan-2-yl)benzamide
CID 43418621
2-[2-(difluoromethoxy)phenyl]-2-(2-fluoro-4-isocyanatophenyl)butanenitrile
CID 15068459

Frequently Asked Questions

What is the IUPAC name of 2-[2-benzyl-4-(difluoromethoxy)-3-phenoxyphenyl]-2-cyano-3-methylbutanoic acid?
The IUPAC name of 2-[2-benzyl-4-(difluoromethoxy)-3-phenoxyphenyl]-2-cyano-3-methylbutanoic acid (CID 154131601) is 2-[2-benzyl-4-(difluoromethoxy)-3-phenoxyphenyl]-2-cyano-3-methylbutanoic acid.
What is the SMILES notation for 2-[2-benzyl-4-(difluoromethoxy)-3-phenoxyphenyl]-2-cyano-3-methylbutanoic acid?
The canonical SMILES for 2-[2-benzyl-4-(difluoromethoxy)-3-phenoxyphenyl]-2-cyano-3-methylbutanoic acid is CC(C)C(C#N)(C(=O)O)c1ccc(OC(F)F)c(Oc2ccccc2)c1Cc1ccccc1.
What is the InChIKey of 2-[2-benzyl-4-(difluoromethoxy)-3-phenoxyphenyl]-2-cyano-3-methylbutanoic acid?
The InChIKey is KKAAWERWCRMGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2NO4/c1-17(2)26(16-29,24(30)31)21-13-14-22(33-25(27)28)23(32-19-11-7-4-8-12-19)20(21)15-18-9-5-3-6-10-18/h3-14,17,25H,15H2,1-2H3,(H,30,31).
What are the key properties of 2-[2-benzyl-4-(difluoromethoxy)-3-phenoxyphenyl]-2-cyano-3-methylbutanoic acid?
2-[2-benzyl-4-(difluoromethoxy)-3-phenoxyphenyl]-2-cyano-3-methylbutanoic acid has a molecular weight of 451.47 g/mol, XLogP of 6.17, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-benzyl-4-(difluoromethoxy)-3-phenoxyphenyl]-2-cyano-3-methylbutanoic acid is sourced from PubChem (CID 154131601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).