tert-butyl 4-[(E)-2-(4-acetamidophenyl)ethenyl]-2-(4-fluoroanilino)benzoate

C27H27FN2O3 — CID 68957316

IUPACtert-butyl 4-[(E)-2-(4-acetamidophenyl)ethenyl]-2-(4-fluoroanilino)benzoate
SMILESCC(=O)Nc1ccc(/C=C/c2ccc(C(=O)OC(C)(C)C)c(Nc3ccc(F)cc3)c2)cc1
InChIInChI=1S/C27H27FN2O3/c1-18(31)29-22-12-7-19(8-13-22)5-6-20-9-16-24(26(32)33-27(2,3)4)25(17-20)30-23-14-10-21(28)11-15-23/h5-17,30H,1-4H3,(H,29,31)/b6-5+
InChIKeyJSVSGEARDFXXII-AATRIKPKSA-N
MW446.52 g/mol
LogP6.65
Rot. Bonds6

About tert-butyl 4-[(E)-2-(4-acetamidophenyl)ethenyl]-2-(4-fluoroanilino)benzoate

tert-butyl 4-[(E)-2-(4-acetamidophenyl)ethenyl]-2-(4-fluoroanilino)benzoate (PubChem CID 68957316) has the molecular formula C27H27FN2O3 and a molecular weight of 446.52 g/mol. Its IUPAC name is tert-butyl 4-[(E)-2-(4-acetamidophenyl)ethenyl]-2-(4-fluoroanilino)benzoate.

Molecular Properties

Compound Nametert-butyl 4-[(E)-2-(4-acetamidophenyl)ethenyl]-2-(4-fluoroanilino)benzoate
PubChem CID68957316
Molecular FormulaC27H27FN2O3
Molecular Weight446.52 g/mol
Exact Mass446.20
IUPAC Nametert-butyl 4-[(E)-2-(4-acetamidophenyl)ethenyl]-2-(4-fluoroanilino)benzoate
SMILESCC(=O)Nc1ccc(/C=C/c2ccc(C(=O)OC(C)(C)C)c(Nc3ccc(F)cc3)c2)cc1
InChIInChI=1S/C27H27FN2O3/c1-18(31)29-22-12-7-19(8-13-22)5-6-20-9-16-24(26(32)33-27(2,3)4)25(17-20)30-23-14-10-21(28)11-15-23/h5-17,30H,1-4H3,(H,29,31)/b6-5+
InChIKeyJSVSGEARDFXXII-AATRIKPKSA-N
XLogP6.65
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.52
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[2-(4-acetamidophenyl)ethenyl]-2-(4-fluoroanilino)benzoate
CID 68957317
tert-butyl 4-bromo-2-(4-fluoroanilino)benzoate
CID 68956988
tert-butyl 2-(4-fluoroanilino)-4-nitrobenzoate
CID 68965268
tert-butyl 2-[(4-fluorobenzoyl)amino]-4-[(E)-2-(3-methoxyphenyl)ethenyl]benzoate
CID 67342390
dimethyl 2,5-bis(4-fluoroanilino)benzene-1,4-dicarboxylate
CID 21058668
tert-butyl 4-bromo-2-(4-fluoroanilino)benzoate;tert-butyl 4-cyclopent-2-en-1-yl-2-(4-fluoroanilino)benzoate
CID 157470302
tert-butyl 4-(1-benzothiophen-2-yl)-2-(4-fluoroanilino)benzoate;tert-butyl 4-bromo-2-(4-fluoroanilino)benzoate
CID 162119795
ditert-butyl 4-(4-acetamidophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3249136
methyl 2-(4-fluoroanilino)-4-(4-methylphenyl)benzoate;propane
CID 143291749
tert-butyl 2-fluoro-4-formylbenzoate
CID 86607392
methyl 4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 65142670
N-(4-acetamidophenyl)-2-(4-fluorophenyl)-2-methylpropanamide
CID 113197459

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(E)-2-(4-acetamidophenyl)ethenyl]-2-(4-fluoroanilino)benzoate?
The IUPAC name of tert-butyl 4-[(E)-2-(4-acetamidophenyl)ethenyl]-2-(4-fluoroanilino)benzoate (CID 68957316) is tert-butyl 4-[(E)-2-(4-acetamidophenyl)ethenyl]-2-(4-fluoroanilino)benzoate.
What is the SMILES notation for tert-butyl 4-[(E)-2-(4-acetamidophenyl)ethenyl]-2-(4-fluoroanilino)benzoate?
The canonical SMILES for tert-butyl 4-[(E)-2-(4-acetamidophenyl)ethenyl]-2-(4-fluoroanilino)benzoate is CC(=O)Nc1ccc(/C=C/c2ccc(C(=O)OC(C)(C)C)c(Nc3ccc(F)cc3)c2)cc1.
What is the InChIKey of tert-butyl 4-[(E)-2-(4-acetamidophenyl)ethenyl]-2-(4-fluoroanilino)benzoate?
The InChIKey is JSVSGEARDFXXII-AATRIKPKSA-N. The full InChI is InChI=1S/C27H27FN2O3/c1-18(31)29-22-12-7-19(8-13-22)5-6-20-9-16-24(26(32)33-27(2,3)4)25(17-20)30-23-14-10-21(28)11-15-23/h5-17,30H,1-4H3,(H,29,31)/b6-5+.
What are the key properties of tert-butyl 4-[(E)-2-(4-acetamidophenyl)ethenyl]-2-(4-fluoroanilino)benzoate?
tert-butyl 4-[(E)-2-(4-acetamidophenyl)ethenyl]-2-(4-fluoroanilino)benzoate has a molecular weight of 446.52 g/mol, XLogP of 6.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(E)-2-(4-acetamidophenyl)ethenyl]-2-(4-fluoroanilino)benzoate is sourced from PubChem (CID 68957316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).