(E)-3-(4-fluoro-3-methoxyphenyl)-N-(2-hydroxy-3-methylbutyl)prop-2-enamide

C15H20FNO3 — CID 75388391

IUPAC(E)-3-(4-fluoro-3-methoxyphenyl)-N-(2-hydroxy-3-methylbutyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCC(O)C(C)C)ccc1F
InChIInChI=1S/C15H20FNO3/c1-10(2)13(18)9-17-15(19)7-5-11-4-6-12(16)14(8-11)20-3/h4-8,10,13,18H,9H2,1-3H3,(H,17,19)/b7-5+
InChIKeyPAUUTMMZUDKCNC-FNORWQNLSA-N
MW281.33 g/mol
LogP1.98
Rot. Bonds6

About (E)-3-(4-fluoro-3-methoxyphenyl)-N-(2-hydroxy-3-methylbutyl)prop-2-enamide

(E)-3-(4-fluoro-3-methoxyphenyl)-N-(2-hydroxy-3-methylbutyl)prop-2-enamide (PubChem CID 75388391) has the molecular formula C15H20FNO3 and a molecular weight of 281.33 g/mol. Its IUPAC name is (E)-3-(4-fluoro-3-methoxyphenyl)-N-(2-hydroxy-3-methylbutyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-fluoro-3-methoxyphenyl)-N-(2-hydroxy-3-methylbutyl)prop-2-enamide
PubChem CID75388391
Molecular FormulaC15H20FNO3
Molecular Weight281.33 g/mol
Exact Mass281.14
IUPAC Name(E)-3-(4-fluoro-3-methoxyphenyl)-N-(2-hydroxy-3-methylbutyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCC(O)C(C)C)ccc1F
InChIInChI=1S/C15H20FNO3/c1-10(2)13(18)9-17-15(19)7-5-11-4-6-12(16)14(8-11)20-3/h4-8,10,13,18H,9H2,1-3H3,(H,17,19)/b7-5+
InChIKeyPAUUTMMZUDKCNC-FNORWQNLSA-N
XLogP1.98
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-fluoro-3-methoxyphenyl)-N-(4-hydroxy-2-methylbutyl)prop-2-enamide
CID 109380204
(E)-N-(2-hydroxy-3-methylbutyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 115746094
(E)-3-(4-fluoro-3-methoxyphenyl)-N-(1-hydroxypropan-2-yl)prop-2-enamide
CID 84590042
(Z)-3-(3,4-dimethoxyphenyl)-N-(2-methylpropyl)prop-2-enamide
CID 2329661
methyl 3-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]-2-hydroxypropanoate
CID 103957945
3-(3-fluoro-4-methoxyphenyl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide
CID 77055695
(E)-3-(3-chloro-4-methylphenyl)-N-(2-hydroxy-3-methylbutyl)prop-2-enamide
CID 115746114
1-(4-fluoro-3-methoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68553866
(E)-N-(2-aminopropyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 82354203
(E)-3-(3,4-dimethoxyphenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]prop-2-enamide
CID 55744577
(E)-N-(2-methylpropyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 7762009
(E)-3-(3-fluoro-4-methoxyphenyl)-N-propylprop-2-enamide
CID 60666436

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluoro-3-methoxyphenyl)-N-(2-hydroxy-3-methylbutyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-fluoro-3-methoxyphenyl)-N-(2-hydroxy-3-methylbutyl)prop-2-enamide (CID 75388391) is (E)-3-(4-fluoro-3-methoxyphenyl)-N-(2-hydroxy-3-methylbutyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-fluoro-3-methoxyphenyl)-N-(2-hydroxy-3-methylbutyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-fluoro-3-methoxyphenyl)-N-(2-hydroxy-3-methylbutyl)prop-2-enamide is COc1cc(/C=C/C(=O)NCC(O)C(C)C)ccc1F.
What is the InChIKey of (E)-3-(4-fluoro-3-methoxyphenyl)-N-(2-hydroxy-3-methylbutyl)prop-2-enamide?
The InChIKey is PAUUTMMZUDKCNC-FNORWQNLSA-N. The full InChI is InChI=1S/C15H20FNO3/c1-10(2)13(18)9-17-15(19)7-5-11-4-6-12(16)14(8-11)20-3/h4-8,10,13,18H,9H2,1-3H3,(H,17,19)/b7-5+.
What are the key properties of (E)-3-(4-fluoro-3-methoxyphenyl)-N-(2-hydroxy-3-methylbutyl)prop-2-enamide?
(E)-3-(4-fluoro-3-methoxyphenyl)-N-(2-hydroxy-3-methylbutyl)prop-2-enamide has a molecular weight of 281.33 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluoro-3-methoxyphenyl)-N-(2-hydroxy-3-methylbutyl)prop-2-enamide is sourced from PubChem (CID 75388391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).