tert-butyl 2-[(4-fluorobenzoyl)amino]-4-[(E)-2-(3-methoxyphenyl)ethenyl]benzoate

C27H26FNO4 — CID 67342390

IUPACtert-butyl 2-[(4-fluorobenzoyl)amino]-4-[(E)-2-(3-methoxyphenyl)ethenyl]benzoate
SMILESCOc1cccc(/C=C/c2ccc(C(=O)OC(C)(C)C)c(NC(=O)c3ccc(F)cc3)c2)c1
InChIInChI=1S/C27H26FNO4/c1-27(2,3)33-26(31)23-15-10-19(9-8-18-6-5-7-22(16-18)32-4)17-24(23)29-25(30)20-11-13-21(28)14-12-20/h5-17H,1-4H3,(H,29,30)/b9-8+
InChIKeyGZWRDUROQFJBQT-CMDGGOBGSA-N
MW447.51 g/mol
LogP6.21
Rot. Bonds6

About tert-butyl 2-[(4-fluorobenzoyl)amino]-4-[(E)-2-(3-methoxyphenyl)ethenyl]benzoate

tert-butyl 2-[(4-fluorobenzoyl)amino]-4-[(E)-2-(3-methoxyphenyl)ethenyl]benzoate (PubChem CID 67342390) has the molecular formula C27H26FNO4 and a molecular weight of 447.51 g/mol. Its IUPAC name is tert-butyl 2-[(4-fluorobenzoyl)amino]-4-[(E)-2-(3-methoxyphenyl)ethenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[(4-fluorobenzoyl)amino]-4-[(E)-2-(3-methoxyphenyl)ethenyl]benzoate
PubChem CID67342390
Molecular FormulaC27H26FNO4
Molecular Weight447.51 g/mol
Exact Mass447.18
IUPAC Nametert-butyl 2-[(4-fluorobenzoyl)amino]-4-[(E)-2-(3-methoxyphenyl)ethenyl]benzoate
SMILESCOc1cccc(/C=C/c2ccc(C(=O)OC(C)(C)C)c(NC(=O)c3ccc(F)cc3)c2)c1
InChIInChI=1S/C27H26FNO4/c1-27(2,3)33-26(31)23-15-10-19(9-8-18-6-5-7-22(16-18)32-4)17-24(23)29-25(30)20-11-13-21(28)14-12-20/h5-17H,1-4H3,(H,29,30)/b9-8+
InChIKeyGZWRDUROQFJBQT-CMDGGOBGSA-N
XLogP6.21
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.51
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(2,3-dimethylbenzoyl)amino]-4-[(E)-2-(3-methoxyphenyl)ethenyl]benzoate
CID 67344207
tert-butyl 2-[(4-fluorobenzoyl)amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]benzoate
CID 67342396
tert-butyl 4-[2-(4-acetamidophenyl)ethenyl]-2-(4-fluoroanilino)benzoate
CID 68957317
tert-butyl 2-benzamido-4-[2-(2-oxo-1,3-dihydroindol-6-yl)ethenyl]benzoate
CID 67343578
4-[(4-fluorobenzoyl)amino]-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide
CID 86809552
tert-butyl 4-(1-benzofuran-2-yl)-2-[(4-fluorobenzoyl)amino]benzoate
CID 67344778
dimethyl 2-[[(E)-2-(3-methoxyphenyl)ethenyl]carbamoylamino]benzene-1,4-dicarboxylate
CID 108905856
4-fluoro-2-[(4-methoxybenzoyl)amino]benzoic acid
CID 16785950
4-[(E)-2-(2-methoxyphenyl)ethenyl]-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid
CID 175252681
N-(2,4-dimethoxyphenyl)-4-fluorobenzamide
CID 2832276
tert-butyl 2-benzamido-4-[(E)-2-(2-hydroxyphenyl)ethenyl]benzenecarboperoxoate
CID 174534950
methyl 4-fluoro-2-[(4-iodobenzoyl)amino]benzoate
CID 60787444

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-fluorobenzoyl)amino]-4-[(E)-2-(3-methoxyphenyl)ethenyl]benzoate?
The IUPAC name of tert-butyl 2-[(4-fluorobenzoyl)amino]-4-[(E)-2-(3-methoxyphenyl)ethenyl]benzoate (CID 67342390) is tert-butyl 2-[(4-fluorobenzoyl)amino]-4-[(E)-2-(3-methoxyphenyl)ethenyl]benzoate.
What is the SMILES notation for tert-butyl 2-[(4-fluorobenzoyl)amino]-4-[(E)-2-(3-methoxyphenyl)ethenyl]benzoate?
The canonical SMILES for tert-butyl 2-[(4-fluorobenzoyl)amino]-4-[(E)-2-(3-methoxyphenyl)ethenyl]benzoate is COc1cccc(/C=C/c2ccc(C(=O)OC(C)(C)C)c(NC(=O)c3ccc(F)cc3)c2)c1.
What is the InChIKey of tert-butyl 2-[(4-fluorobenzoyl)amino]-4-[(E)-2-(3-methoxyphenyl)ethenyl]benzoate?
The InChIKey is GZWRDUROQFJBQT-CMDGGOBGSA-N. The full InChI is InChI=1S/C27H26FNO4/c1-27(2,3)33-26(31)23-15-10-19(9-8-18-6-5-7-22(16-18)32-4)17-24(23)29-25(30)20-11-13-21(28)14-12-20/h5-17H,1-4H3,(H,29,30)/b9-8+.
What are the key properties of tert-butyl 2-[(4-fluorobenzoyl)amino]-4-[(E)-2-(3-methoxyphenyl)ethenyl]benzoate?
tert-butyl 2-[(4-fluorobenzoyl)amino]-4-[(E)-2-(3-methoxyphenyl)ethenyl]benzoate has a molecular weight of 447.51 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-fluorobenzoyl)amino]-4-[(E)-2-(3-methoxyphenyl)ethenyl]benzoate is sourced from PubChem (CID 67342390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).