tert-butyl 2-[3-[(2-cyanophenyl)methoxy]-N-(2,6-difluorobenzoyl)anilino]acetate

C27H24F2N2O4 — CID 59029323

IUPACtert-butyl 2-[3-[(2-cyanophenyl)methoxy]-N-(2,6-difluorobenzoyl)anilino]acetate
SMILESCC(C)(C)OC(=O)CN(C(=O)c1c(F)cccc1F)c1cccc(OCc2ccccc2C#N)c1
InChIInChI=1S/C27H24F2N2O4/c1-27(2,3)35-24(32)16-31(26(33)25-22(28)12-7-13-23(25)29)20-10-6-11-21(14-20)34-17-19-9-5-4-8-18(19)15-30/h4-14H,16-17H2,1-3H3
InChIKeyHHVPNVNVTHYXJJ-UHFFFAOYSA-N
MW478.50 g/mol
LogP5.40
Rot. Bonds7

About tert-butyl 2-[3-[(2-cyanophenyl)methoxy]-N-(2,6-difluorobenzoyl)anilino]acetate

tert-butyl 2-[3-[(2-cyanophenyl)methoxy]-N-(2,6-difluorobenzoyl)anilino]acetate (PubChem CID 59029323) has the molecular formula C27H24F2N2O4 and a molecular weight of 478.50 g/mol. Its IUPAC name is tert-butyl 2-[3-[(2-cyanophenyl)methoxy]-N-(2,6-difluorobenzoyl)anilino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[(2-cyanophenyl)methoxy]-N-(2,6-difluorobenzoyl)anilino]acetate
PubChem CID59029323
Molecular FormulaC27H24F2N2O4
Molecular Weight478.50 g/mol
Exact Mass478.17
IUPAC Nametert-butyl 2-[3-[(2-cyanophenyl)methoxy]-N-(2,6-difluorobenzoyl)anilino]acetate
SMILESCC(C)(C)OC(=O)CN(C(=O)c1c(F)cccc1F)c1cccc(OCc2ccccc2C#N)c1
InChIInChI=1S/C27H24F2N2O4/c1-27(2,3)35-24(32)16-31(26(33)25-22(28)12-7-13-23(25)29)20-10-6-11-21(14-20)34-17-19-9-5-4-8-18(19)15-30/h4-14H,16-17H2,1-3H3
InChIKeyHHVPNVNVTHYXJJ-UHFFFAOYSA-N
XLogP5.40
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.50
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[(2-cyanophenyl)methoxy]-N-(2,6-difluorobenzoyl)anilino]acetate?
The IUPAC name of tert-butyl 2-[3-[(2-cyanophenyl)methoxy]-N-(2,6-difluorobenzoyl)anilino]acetate (CID 59029323) is tert-butyl 2-[3-[(2-cyanophenyl)methoxy]-N-(2,6-difluorobenzoyl)anilino]acetate.
What is the SMILES notation for tert-butyl 2-[3-[(2-cyanophenyl)methoxy]-N-(2,6-difluorobenzoyl)anilino]acetate?
The canonical SMILES for tert-butyl 2-[3-[(2-cyanophenyl)methoxy]-N-(2,6-difluorobenzoyl)anilino]acetate is CC(C)(C)OC(=O)CN(C(=O)c1c(F)cccc1F)c1cccc(OCc2ccccc2C#N)c1.
What is the InChIKey of tert-butyl 2-[3-[(2-cyanophenyl)methoxy]-N-(2,6-difluorobenzoyl)anilino]acetate?
The InChIKey is HHVPNVNVTHYXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N2O4/c1-27(2,3)35-24(32)16-31(26(33)25-22(28)12-7-13-23(25)29)20-10-6-11-21(14-20)34-17-19-9-5-4-8-18(19)15-30/h4-14H,16-17H2,1-3H3.
What are the key properties of tert-butyl 2-[3-[(2-cyanophenyl)methoxy]-N-(2,6-difluorobenzoyl)anilino]acetate?
tert-butyl 2-[3-[(2-cyanophenyl)methoxy]-N-(2,6-difluorobenzoyl)anilino]acetate has a molecular weight of 478.50 g/mol, XLogP of 5.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[(2-cyanophenyl)methoxy]-N-(2,6-difluorobenzoyl)anilino]acetate is sourced from PubChem (CID 59029323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).