2-[2-benzyl-3-phenoxy-4-(trifluoromethoxy)phenyl]-2-cyano-3-methylbutanoate

C26H21F3NO4- — CID 151623752

IUPAC2-[2-benzyl-3-phenoxy-4-(trifluoromethoxy)phenyl]-2-cyano-3-methylbutanoate
SMILESCC(C)C(C#N)(C(=O)[O-])c1ccc(OC(F)(F)F)c(Oc2ccccc2)c1Cc1ccccc1
InChIInChI=1S/C26H22F3NO4/c1-17(2)25(16-30,24(31)32)21-13-14-22(34-26(27,28)29)23(33-19-11-7-4-8-12-19)20(21)15-18-9-5-3-6-10-18/h3-14,17H,15H2,1-2H3,(H,31,32)/p-1
InChIKeyQPBAPUDRLFPMHV-UHFFFAOYSA-M
MW468.45 g/mol
LogP5.14
Rot. Bonds8

About 2-[2-benzyl-3-phenoxy-4-(trifluoromethoxy)phenyl]-2-cyano-3-methylbutanoate

2-[2-benzyl-3-phenoxy-4-(trifluoromethoxy)phenyl]-2-cyano-3-methylbutanoate (PubChem CID 151623752) has the molecular formula C26H21F3NO4- and a molecular weight of 468.45 g/mol. Its IUPAC name is 2-[2-benzyl-3-phenoxy-4-(trifluoromethoxy)phenyl]-2-cyano-3-methylbutanoate.

Molecular Properties

Compound Name2-[2-benzyl-3-phenoxy-4-(trifluoromethoxy)phenyl]-2-cyano-3-methylbutanoate
PubChem CID151623752
Molecular FormulaC26H21F3NO4-
Molecular Weight468.45 g/mol
Exact Mass468.14
IUPAC Name2-[2-benzyl-3-phenoxy-4-(trifluoromethoxy)phenyl]-2-cyano-3-methylbutanoate
SMILESCC(C)C(C#N)(C(=O)[O-])c1ccc(OC(F)(F)F)c(Oc2ccccc2)c1Cc1ccccc1
InChIInChI=1S/C26H22F3NO4/c1-17(2)25(16-30,24(31)32)21-13-14-22(34-26(27,28)29)23(33-19-11-7-4-8-12-19)20(21)15-18-9-5-3-6-10-18/h3-14,17H,15H2,1-2H3,(H,31,32)/p-1
InChIKeyQPBAPUDRLFPMHV-UHFFFAOYSA-M
XLogP5.14
TPSA82.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.45
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-benzyl-3-phenoxy-4-(trifluoromethoxy)phenyl]-2-cyano-3-methylbutanoate?
The IUPAC name of 2-[2-benzyl-3-phenoxy-4-(trifluoromethoxy)phenyl]-2-cyano-3-methylbutanoate (CID 151623752) is 2-[2-benzyl-3-phenoxy-4-(trifluoromethoxy)phenyl]-2-cyano-3-methylbutanoate.
What is the SMILES notation for 2-[2-benzyl-3-phenoxy-4-(trifluoromethoxy)phenyl]-2-cyano-3-methylbutanoate?
The canonical SMILES for 2-[2-benzyl-3-phenoxy-4-(trifluoromethoxy)phenyl]-2-cyano-3-methylbutanoate is CC(C)C(C#N)(C(=O)[O-])c1ccc(OC(F)(F)F)c(Oc2ccccc2)c1Cc1ccccc1.
What is the InChIKey of 2-[2-benzyl-3-phenoxy-4-(trifluoromethoxy)phenyl]-2-cyano-3-methylbutanoate?
The InChIKey is QPBAPUDRLFPMHV-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H22F3NO4/c1-17(2)25(16-30,24(31)32)21-13-14-22(34-26(27,28)29)23(33-19-11-7-4-8-12-19)20(21)15-18-9-5-3-6-10-18/h3-14,17H,15H2,1-2H3,(H,31,32)/p-1.
What are the key properties of 2-[2-benzyl-3-phenoxy-4-(trifluoromethoxy)phenyl]-2-cyano-3-methylbutanoate?
2-[2-benzyl-3-phenoxy-4-(trifluoromethoxy)phenyl]-2-cyano-3-methylbutanoate has a molecular weight of 468.45 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-benzyl-3-phenoxy-4-(trifluoromethoxy)phenyl]-2-cyano-3-methylbutanoate is sourced from PubChem (CID 151623752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).