(E)-3-(4-tert-butylphenyl)-N-(4-fluoro-3-nitrophenyl)prop-2-enamide

C19H19FN2O3 — CID 844305

IUPAC(E)-3-(4-tert-butylphenyl)-N-(4-fluoro-3-nitrophenyl)prop-2-enamide
SMILESCC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H19FN2O3/c1-19(2,3)14-7-4-13(5-8-14)6-11-18(23)21-15-9-10-16(20)17(12-15)22(24)25/h4-12H,1-3H3,(H,21,23)/b11-6+
InChIKeyZQPSVSUYGWVRNY-IZZDOVSWSA-N
MW342.37 g/mol
LogP4.68
Rot. Bonds4

About (E)-3-(4-tert-butylphenyl)-N-(4-fluoro-3-nitrophenyl)prop-2-enamide

(E)-3-(4-tert-butylphenyl)-N-(4-fluoro-3-nitrophenyl)prop-2-enamide (PubChem CID 844305) has the molecular formula C19H19FN2O3 and a molecular weight of 342.37 g/mol. Its IUPAC name is (E)-3-(4-tert-butylphenyl)-N-(4-fluoro-3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-tert-butylphenyl)-N-(4-fluoro-3-nitrophenyl)prop-2-enamide
PubChem CID844305
Molecular FormulaC19H19FN2O3
Molecular Weight342.37 g/mol
Exact Mass342.14
IUPAC Name(E)-3-(4-tert-butylphenyl)-N-(4-fluoro-3-nitrophenyl)prop-2-enamide
SMILESCC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H19FN2O3/c1-19(2,3)14-7-4-13(5-8-14)6-11-18(23)21-15-9-10-16(20)17(12-15)22(24)25/h4-12H,1-3H3,(H,21,23)/b11-6+
InChIKeyZQPSVSUYGWVRNY-IZZDOVSWSA-N
XLogP4.68
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-(4-fluoro-3-nitrophenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 874270
(E)-3-(4-tert-butylphenyl)-N-(4-hydroxy-3-nitrophenyl)prop-2-enamide;(E)-3-(4-tert-butylphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 161085008
3-(3-chlorophenyl)-N-(4-fluoro-3-nitrophenyl)prop-2-enamide
CID 896227
(2E,4E)-N-(4-fluoro-3-nitrophenyl)hexa-2,4-dienamide
CID 26696924
N-(3-chloro-4-fluorophenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 1327932
(E)-N-(4-tert-butylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 7914020
N-(4-fluoro-3-nitrophenyl)prop-2-enamide
CID 43422996
N-(4-fluoro-3-nitrophenyl)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanamide
CID 55348406
3-(4-tert-butylphenyl)-N-(3,4-dichlorophenyl)prop-2-enamide
CID 4157185
(E)-3-(4-tert-butylphenyl)-N-naphthalen-2-ylprop-2-enamide
CID 6273647
N-(4-methyl-3-nitrophenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 5146580
(E)-3-(4-hydroxyphenyl)-N-(4-methoxy-3-nitrophenyl)prop-2-enamide
CID 84552248

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-tert-butylphenyl)-N-(4-fluoro-3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-tert-butylphenyl)-N-(4-fluoro-3-nitrophenyl)prop-2-enamide (CID 844305) is (E)-3-(4-tert-butylphenyl)-N-(4-fluoro-3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-tert-butylphenyl)-N-(4-fluoro-3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-tert-butylphenyl)-N-(4-fluoro-3-nitrophenyl)prop-2-enamide is CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of (E)-3-(4-tert-butylphenyl)-N-(4-fluoro-3-nitrophenyl)prop-2-enamide?
The InChIKey is ZQPSVSUYGWVRNY-IZZDOVSWSA-N. The full InChI is InChI=1S/C19H19FN2O3/c1-19(2,3)14-7-4-13(5-8-14)6-11-18(23)21-15-9-10-16(20)17(12-15)22(24)25/h4-12H,1-3H3,(H,21,23)/b11-6+.
What are the key properties of (E)-3-(4-tert-butylphenyl)-N-(4-fluoro-3-nitrophenyl)prop-2-enamide?
(E)-3-(4-tert-butylphenyl)-N-(4-fluoro-3-nitrophenyl)prop-2-enamide has a molecular weight of 342.37 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-tert-butylphenyl)-N-(4-fluoro-3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 844305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).