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

C18H23F2NO4 — CID 91776698

IUPAC3-(difluoromethoxy)-N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]benzamide
SMILESCC(C)=CCO[C@@H]1COCC[C@H]1NC(=O)c1cccc(OC(F)F)c1
InChIInChI=1S/C18H23F2NO4/c1-12(2)6-9-24-16-11-23-8-7-15(16)21-17(22)13-4-3-5-14(10-13)25-18(19)20/h3-6,10,15-16,18H,7-9,11H2,1-2H3,(H,21,22)/t15-,16-/m1/s1
InChIKeyGZOINGGEGTZHFQ-HZPDHXFCSA-N
MW355.38 g/mol
LogP3.16
Rot. Bonds7

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

3-(difluoromethoxy)-N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]benzamide (PubChem CID 91776698) has the molecular formula C18H23F2NO4 and a molecular weight of 355.38 g/mol. Its IUPAC name is 3-(difluoromethoxy)-N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]benzamide.

Molecular Properties

Compound Name3-(difluoromethoxy)-N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]benzamide
PubChem CID91776698
Molecular FormulaC18H23F2NO4
Molecular Weight355.38 g/mol
Exact Mass355.16
IUPAC Name3-(difluoromethoxy)-N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]benzamide
SMILESCC(C)=CCO[C@@H]1COCC[C@H]1NC(=O)c1cccc(OC(F)F)c1
InChIInChI=1S/C18H23F2NO4/c1-12(2)6-9-24-16-11-23-8-7-15(16)21-17(22)13-4-3-5-14(10-13)25-18(19)20/h3-6,10,15-16,18H,7-9,11H2,1-2H3,(H,21,22)/t15-,16-/m1/s1
InChIKeyGZOINGGEGTZHFQ-HZPDHXFCSA-N
XLogP3.16
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-3-hydroxy-N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]benzamide
CID 91770821
3-[(dimethylamino)methyl]-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]benzamide
CID 91786755
1-methyl-N-[(3R,4S)-3-(3-methylbut-2-enoxy)oxan-4-yl]pyrrole-2-carboxamide
CID 164634615
N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]-3-propan-2-yl-1,2-oxazole-5-carboxamide
CID 91783225
2-amino-6-methyl-N-[(3R,4S)-3-(3-methylbut-2-enoxy)oxan-4-yl]pyrimidine-4-carboxamide
CID 164630030
N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide
CID 91786689
2-methyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-1,3-benzoxazole-6-carboxamide
CID 133267850
5-fluoro-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]pyridine-3-carboxamide
CID 91764511
3-(difluoromethoxy)-N-[(1R,2R)-2-methylcyclohexyl]benzamide
CID 51537876
4-methyl-N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]pyrimidine-5-carboxamide
CID 91772333
3-(2-ethoxyethoxy)-N-[(3S,4R)-3-methoxyoxan-4-yl]benzamide
CID 91761869
N-[(3S,4R)-3-hydroxyoxan-4-yl]-3-phenoxybenzamide
CID 91794686

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]benzamide?
The IUPAC name of 3-(difluoromethoxy)-N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]benzamide (CID 91776698) is 3-(difluoromethoxy)-N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]benzamide.
What is the SMILES notation for 3-(difluoromethoxy)-N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]benzamide?
The canonical SMILES for 3-(difluoromethoxy)-N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]benzamide is CC(C)=CCO[C@@H]1COCC[C@H]1NC(=O)c1cccc(OC(F)F)c1.
What is the InChIKey of 3-(difluoromethoxy)-N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]benzamide?
The InChIKey is GZOINGGEGTZHFQ-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H23F2NO4/c1-12(2)6-9-24-16-11-23-8-7-15(16)21-17(22)13-4-3-5-14(10-13)25-18(19)20/h3-6,10,15-16,18H,7-9,11H2,1-2H3,(H,21,22)/t15-,16-/m1/s1.
What are the key properties of 3-(difluoromethoxy)-N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]benzamide?
3-(difluoromethoxy)-N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]benzamide has a molecular weight of 355.38 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]benzamide is sourced from PubChem (CID 91776698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).