N-[(E)-3-(tert-butylamino)-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide

C20H20FN3O4 — CID 6092311

IUPACN-[(E)-3-(tert-butylamino)-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide
SMILESCC(C)(C)NC(=O)/C(=C\c1ccccc1F)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H20FN3O4/c1-20(2,3)23-19(26)17(12-14-6-4-5-7-16(14)21)22-18(25)13-8-10-15(11-9-13)24(27)28/h4-12H,1-3H3,(H,22,25)(H,23,26)/b17-12+
InChIKeyUSYCMSAZWZYTRR-SFQUDFHCSA-N
MW385.40 g/mol
LogP3.42
Rot. Bonds5

About N-[(E)-3-(tert-butylamino)-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide

N-[(E)-3-(tert-butylamino)-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide (PubChem CID 6092311) has the molecular formula C20H20FN3O4 and a molecular weight of 385.40 g/mol. Its IUPAC name is N-[(E)-3-(tert-butylamino)-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-3-(tert-butylamino)-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide
PubChem CID6092311
Molecular FormulaC20H20FN3O4
Molecular Weight385.40 g/mol
Exact Mass385.14
IUPAC NameN-[(E)-3-(tert-butylamino)-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide
SMILESCC(C)(C)NC(=O)/C(=C\c1ccccc1F)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H20FN3O4/c1-20(2,3)23-19(26)17(12-14-6-4-5-7-16(14)21)22-18(25)13-8-10-15(11-9-13)24(27)28/h4-12H,1-3H3,(H,22,25)(H,23,26)/b17-12+
InChIKeyUSYCMSAZWZYTRR-SFQUDFHCSA-N
XLogP3.42
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-Nitro-N-(2-((4-nitrobenzoyl)amino)phenyl)benzamide
CID 3570851
1,4-Bis(4-nitrobenzoyl)piperazine
CID 3092238
4'-Fluoro-3-nitrobenzanilide
CID 765293
N-(5-Hydroxycarbamoyl-pentyl)-4-nitro-benzamide
CID 9943996
N,N'-bis(p-nitrobenzoyl)ethylenediamine
CID 2134211
N-(cyclohexylmethyl)-4-nitrobenzamide
CID 2666713
4-nitro-N-(2-phenylethyl)benzamide
CID 230117
N-(2,6-Dimethylphenyl)-4-nitrobenzamide
CID 477704
1-(4-Nitrobenzoyl)piperazine
CID 544791
N-(2-Ethylphenyl)-4-nitrobenzamide
CID 791934
4'-Fluoro-4-nitrobenzanilide
CID 306568
4-nitro-N-[(1E,3E)-4-phenyl-1-(1-piperidinylcarbonyl)-1,3-butadienyl]benzamide
CID 1100515

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-(tert-butylamino)-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide?
The IUPAC name of N-[(E)-3-(tert-butylamino)-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide (CID 6092311) is N-[(E)-3-(tert-butylamino)-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[(E)-3-(tert-butylamino)-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide?
The canonical SMILES for N-[(E)-3-(tert-butylamino)-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide is CC(C)(C)NC(=O)/C(=C\c1ccccc1F)NC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(E)-3-(tert-butylamino)-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide?
The InChIKey is USYCMSAZWZYTRR-SFQUDFHCSA-N. The full InChI is InChI=1S/C20H20FN3O4/c1-20(2,3)23-19(26)17(12-14-6-4-5-7-16(14)21)22-18(25)13-8-10-15(11-9-13)24(27)28/h4-12H,1-3H3,(H,22,25)(H,23,26)/b17-12+.
What are the key properties of N-[(E)-3-(tert-butylamino)-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide?
N-[(E)-3-(tert-butylamino)-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide has a molecular weight of 385.40 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-(tert-butylamino)-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 6092311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).