3-(3-fluorophenyl)-N-[2-hydroxy-3-(2-methylpropoxy)propyl]but-2-enamide

C17H24FNO3 — CID 111697749

IUPAC3-(3-fluorophenyl)-N-[2-hydroxy-3-(2-methylpropoxy)propyl]but-2-enamide
SMILESCC(=CC(=O)NCC(O)COCC(C)C)c1cccc(F)c1
InChIInChI=1S/C17H24FNO3/c1-12(2)10-22-11-16(20)9-19-17(21)7-13(3)14-5-4-6-15(18)8-14/h4-8,12,16,20H,9-11H2,1-3H3,(H,19,21)
InChIKeyPBNFTFXUBYBXEV-UHFFFAOYSA-N
MW309.38 g/mol
LogP2.38
Rot. Bonds8

About 3-(3-fluorophenyl)-N-[2-hydroxy-3-(2-methylpropoxy)propyl]but-2-enamide

3-(3-fluorophenyl)-N-[2-hydroxy-3-(2-methylpropoxy)propyl]but-2-enamide (PubChem CID 111697749) has the molecular formula C17H24FNO3 and a molecular weight of 309.38 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-N-[2-hydroxy-3-(2-methylpropoxy)propyl]but-2-enamide.

Molecular Properties

Compound Name3-(3-fluorophenyl)-N-[2-hydroxy-3-(2-methylpropoxy)propyl]but-2-enamide
PubChem CID111697749
Molecular FormulaC17H24FNO3
Molecular Weight309.38 g/mol
Exact Mass309.17
IUPAC Name3-(3-fluorophenyl)-N-[2-hydroxy-3-(2-methylpropoxy)propyl]but-2-enamide
SMILESCC(=CC(=O)NCC(O)COCC(C)C)c1cccc(F)c1
InChIInChI=1S/C17H24FNO3/c1-12(2)10-22-11-16(20)9-19-17(21)7-13(3)14-5-4-6-15(18)8-14/h4-8,12,16,20H,9-11H2,1-3H3,(H,19,21)
InChIKeyPBNFTFXUBYBXEV-UHFFFAOYSA-N
XLogP2.38
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 52.38
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

1-(3-fluorophenyl)-N-[2-hydroxy-3-(2-methylpropoxy)propyl]cyclobutane-1-carboxamide
CID 111791814
(Z)-3-(3-fluorophenyl)-N-[3-(2-hydroxyethoxy)propyl]but-2-enamide
CID 110022218
(Z)-3-(3-fluorophenyl)-N-[3-[(R)-methylsulfinyl]propyl]but-2-enamide
CID 95621354
(Z)-N-[(2,5-dimethylfuran-3-yl)methyl]-3-(3-fluorophenyl)but-2-enamide
CID 86950457
(E)-N-(2-hydroxy-3-phenylpropyl)-3-(3-methoxyphenyl)but-2-enamide
CID 111911976
3-(3-fluorophenyl)-N-[(1-hydroxycyclobutyl)methyl]but-2-enamide
CID 111539632
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-phenylbut-2-enamide
CID 110912770
1-(2,3-difluorophenyl)-3-[2-hydroxy-3-(2-methylpropoxy)propyl]urea
CID 111103722
4-bromo-3-fluoro-N-[2-hydroxy-3-(2-methylpropoxy)propyl]benzamide
CID 111697663
(E)-N-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(3-methoxyphenyl)but-2-enamide
CID 111912079
1-(3-fluorophenyl)-2-[2-hydroxy-3-(propan-2-ylamino)propoxy]propan-1-one
CID 57109487
3-(3-fluorophenyl)-N-[(4-hydroxythian-4-yl)methyl]but-2-enamide
CID 111484871

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-N-[2-hydroxy-3-(2-methylpropoxy)propyl]but-2-enamide?
The IUPAC name of 3-(3-fluorophenyl)-N-[2-hydroxy-3-(2-methylpropoxy)propyl]but-2-enamide (CID 111697749) is 3-(3-fluorophenyl)-N-[2-hydroxy-3-(2-methylpropoxy)propyl]but-2-enamide.
What is the SMILES notation for 3-(3-fluorophenyl)-N-[2-hydroxy-3-(2-methylpropoxy)propyl]but-2-enamide?
The canonical SMILES for 3-(3-fluorophenyl)-N-[2-hydroxy-3-(2-methylpropoxy)propyl]but-2-enamide is CC(=CC(=O)NCC(O)COCC(C)C)c1cccc(F)c1.
What is the InChIKey of 3-(3-fluorophenyl)-N-[2-hydroxy-3-(2-methylpropoxy)propyl]but-2-enamide?
The InChIKey is PBNFTFXUBYBXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNO3/c1-12(2)10-22-11-16(20)9-19-17(21)7-13(3)14-5-4-6-15(18)8-14/h4-8,12,16,20H,9-11H2,1-3H3,(H,19,21).
What are the key properties of 3-(3-fluorophenyl)-N-[2-hydroxy-3-(2-methylpropoxy)propyl]but-2-enamide?
3-(3-fluorophenyl)-N-[2-hydroxy-3-(2-methylpropoxy)propyl]but-2-enamide has a molecular weight of 309.38 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-N-[2-hydroxy-3-(2-methylpropoxy)propyl]but-2-enamide is sourced from PubChem (CID 111697749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).