4-fluoro-3-hydroxy-N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]benzamide

C17H22FNO4 — CID 91770821

IUPAC4-fluoro-3-hydroxy-N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]benzamide
SMILESCC(C)=CCO[C@@H]1COCC[C@H]1NC(=O)c1ccc(F)c(O)c1
InChIInChI=1S/C17H22FNO4/c1-11(2)5-8-23-16-10-22-7-6-14(16)19-17(21)12-3-4-13(18)15(20)9-12/h3-5,9,14,16,20H,6-8,10H2,1-2H3,(H,19,21)/t14-,16-/m1/s1
InChIKeyHVCLWXCPKBHHTC-GDBMZVCRSA-N
MW323.36 g/mol
LogP2.40
Rot. Bonds5

About 4-fluoro-3-hydroxy-N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]benzamide

4-fluoro-3-hydroxy-N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]benzamide (PubChem CID 91770821) has the molecular formula C17H22FNO4 and a molecular weight of 323.36 g/mol. Its IUPAC name is 4-fluoro-3-hydroxy-N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-3-hydroxy-N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]benzamide
PubChem CID91770821
Molecular FormulaC17H22FNO4
Molecular Weight323.36 g/mol
Exact Mass323.15
IUPAC Name4-fluoro-3-hydroxy-N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]benzamide
SMILESCC(C)=CCO[C@@H]1COCC[C@H]1NC(=O)c1ccc(F)c(O)c1
InChIInChI=1S/C17H22FNO4/c1-11(2)5-8-23-16-10-22-7-6-14(16)19-17(21)12-3-4-13(18)15(20)9-12/h3-5,9,14,16,20H,6-8,10H2,1-2H3,(H,19,21)/t14-,16-/m1/s1
InChIKeyHVCLWXCPKBHHTC-GDBMZVCRSA-N
XLogP2.40
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(difluoromethoxy)-N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]benzamide
CID 91776698
1-methyl-N-[(3R,4S)-3-(3-methylbut-2-enoxy)oxan-4-yl]pyrrole-2-carboxamide
CID 164634615
2-amino-6-methyl-N-[(3R,4S)-3-(3-methylbut-2-enoxy)oxan-4-yl]pyrimidine-4-carboxamide
CID 164630030
5-fluoro-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]pyridine-3-carboxamide
CID 91764511
3-chloro-N-[(3R,4S)-3-[2-(dimethylamino)-2-oxoethoxy]oxan-4-yl]-4-fluorobenzamide
CID 164636415
N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]-3-propan-2-yl-1,2-oxazole-5-carboxamide
CID 91783225
2-methyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-1,3-benzoxazole-6-carboxamide
CID 133267850
3-[(dimethylamino)methyl]-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]benzamide
CID 91786755
4-methyl-N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]pyrimidine-5-carboxamide
CID 91772333
2,4-dimethyl-N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]-1,3-thiazole-5-carboxamide
CID 91797508
N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide
CID 91786689
N-[(3S,4R)-3-ethoxyoxan-4-yl]-4-morpholin-4-ylbenzamide
CID 91764505

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-hydroxy-N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]benzamide?
The IUPAC name of 4-fluoro-3-hydroxy-N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]benzamide (CID 91770821) is 4-fluoro-3-hydroxy-N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]benzamide.
What is the SMILES notation for 4-fluoro-3-hydroxy-N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]benzamide?
The canonical SMILES for 4-fluoro-3-hydroxy-N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]benzamide is CC(C)=CCO[C@@H]1COCC[C@H]1NC(=O)c1ccc(F)c(O)c1.
What is the InChIKey of 4-fluoro-3-hydroxy-N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]benzamide?
The InChIKey is HVCLWXCPKBHHTC-GDBMZVCRSA-N. The full InChI is InChI=1S/C17H22FNO4/c1-11(2)5-8-23-16-10-22-7-6-14(16)19-17(21)12-3-4-13(18)15(20)9-12/h3-5,9,14,16,20H,6-8,10H2,1-2H3,(H,19,21)/t14-,16-/m1/s1.
What are the key properties of 4-fluoro-3-hydroxy-N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]benzamide?
4-fluoro-3-hydroxy-N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]benzamide has a molecular weight of 323.36 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-hydroxy-N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]benzamide is sourced from PubChem (CID 91770821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).