(E)-3-(4-butoxy-3-ethoxyphenyl)-N-(3-fluorophenyl)prop-2-enamide

C21H24FNO3 — CID 2071503

IUPAC(E)-3-(4-butoxy-3-ethoxyphenyl)-N-(3-fluorophenyl)prop-2-enamide
SMILESCCCCOc1ccc(/C=C/C(=O)Nc2cccc(F)c2)cc1OCC
InChIInChI=1S/C21H24FNO3/c1-3-5-13-26-19-11-9-16(14-20(19)25-4-2)10-12-21(24)23-18-8-6-7-17(22)15-18/h6-12,14-15H,3-5,13H2,1-2H3,(H,23,24)/b12-10+
InChIKeyAPGDCEGHWBANNF-ZRDIBKRKSA-N
MW357.43 g/mol
LogP5.06
Rot. Bonds9

About (E)-3-(4-butoxy-3-ethoxyphenyl)-N-(3-fluorophenyl)prop-2-enamide

(E)-3-(4-butoxy-3-ethoxyphenyl)-N-(3-fluorophenyl)prop-2-enamide (PubChem CID 2071503) has the molecular formula C21H24FNO3 and a molecular weight of 357.43 g/mol. Its IUPAC name is (E)-3-(4-butoxy-3-ethoxyphenyl)-N-(3-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-butoxy-3-ethoxyphenyl)-N-(3-fluorophenyl)prop-2-enamide
PubChem CID2071503
Molecular FormulaC21H24FNO3
Molecular Weight357.43 g/mol
Exact Mass357.17
IUPAC Name(E)-3-(4-butoxy-3-ethoxyphenyl)-N-(3-fluorophenyl)prop-2-enamide
SMILESCCCCOc1ccc(/C=C/C(=O)Nc2cccc(F)c2)cc1OCC
InChIInChI=1S/C21H24FNO3/c1-3-5-13-26-19-11-9-16(14-20(19)25-4-2)10-12-21(24)23-18-8-6-7-17(22)15-18/h6-12,14-15H,3-5,13H2,1-2H3,(H,23,24)/b12-10+
InChIKeyAPGDCEGHWBANNF-ZRDIBKRKSA-N
XLogP5.06
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.43
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(3-acetylphenyl)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enamide
CID 2071597
(E)-3-(4-butoxy-3-ethoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 2071581
(E)-3-(4-butoxy-3-ethoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 102534909
(E)-3-(4-butoxy-3-ethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 2071589
pentyl 4-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19236800
(E)-N-(3-ethoxyphenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 60533788
3-(4-hexoxy-3-methoxyphenyl)-N-phenylprop-2-enamide
CID 3433146
(E)-N-(2-butoxyphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 166162419
N-(3-fluorophenyl)-3-(2-propoxyphenyl)prop-2-enamide
CID 4278423
3-(4-butoxy-3-ethoxyphenyl)prop-2-enoic acid
CID 3838298
(E)-3-(3-ethoxy-4-methoxyphenyl)-N-(3-ethylphenyl)prop-2-enamide
CID 26736528
3-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]benzamide
CID 51152920

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-butoxy-3-ethoxyphenyl)-N-(3-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-butoxy-3-ethoxyphenyl)-N-(3-fluorophenyl)prop-2-enamide (CID 2071503) is (E)-3-(4-butoxy-3-ethoxyphenyl)-N-(3-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-butoxy-3-ethoxyphenyl)-N-(3-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-butoxy-3-ethoxyphenyl)-N-(3-fluorophenyl)prop-2-enamide is CCCCOc1ccc(/C=C/C(=O)Nc2cccc(F)c2)cc1OCC.
What is the InChIKey of (E)-3-(4-butoxy-3-ethoxyphenyl)-N-(3-fluorophenyl)prop-2-enamide?
The InChIKey is APGDCEGHWBANNF-ZRDIBKRKSA-N. The full InChI is InChI=1S/C21H24FNO3/c1-3-5-13-26-19-11-9-16(14-20(19)25-4-2)10-12-21(24)23-18-8-6-7-17(22)15-18/h6-12,14-15H,3-5,13H2,1-2H3,(H,23,24)/b12-10+.
What are the key properties of (E)-3-(4-butoxy-3-ethoxyphenyl)-N-(3-fluorophenyl)prop-2-enamide?
(E)-3-(4-butoxy-3-ethoxyphenyl)-N-(3-fluorophenyl)prop-2-enamide has a molecular weight of 357.43 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-butoxy-3-ethoxyphenyl)-N-(3-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 2071503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).