1-benzyl-6-methyl-4-[2-propoxy-4-(trifluoromethyl)phenoxy]-7-oxa-1-azoniabicyclo[4.2.0]octan-8-one

C24H27F3NO4+ — CID 87635862

IUPAC1-benzyl-6-methyl-4-[2-propoxy-4-(trifluoromethyl)phenoxy]-7-oxa-1-azoniabicyclo[4.2.0]octan-8-one
SMILESCCCOc1cc(C(F)(F)F)ccc1OC1CC[N+]2(Cc3ccccc3)C(=O)OC2(C)C1
InChIInChI=1S/C24H27F3NO4/c1-3-13-30-21-14-18(24(25,26)27)9-10-20(21)31-19-11-12-28(16-17-7-5-4-6-8-17)22(29)32-23(28,2)15-19/h4-10,14,19H,3,11-13,15-16H2,1-2H3/q+1
InChIKeyPBSBYBMBQOGXPL-UHFFFAOYSA-N
MW450.48 g/mol
LogP5.92
Rot. Bonds7

About 1-benzyl-6-methyl-4-[2-propoxy-4-(trifluoromethyl)phenoxy]-7-oxa-1-azoniabicyclo[4.2.0]octan-8-one

1-benzyl-6-methyl-4-[2-propoxy-4-(trifluoromethyl)phenoxy]-7-oxa-1-azoniabicyclo[4.2.0]octan-8-one (PubChem CID 87635862) has the molecular formula C24H27F3NO4+ and a molecular weight of 450.48 g/mol. Its IUPAC name is 1-benzyl-6-methyl-4-[2-propoxy-4-(trifluoromethyl)phenoxy]-7-oxa-1-azoniabicyclo[4.2.0]octan-8-one.

Molecular Properties

Compound Name1-benzyl-6-methyl-4-[2-propoxy-4-(trifluoromethyl)phenoxy]-7-oxa-1-azoniabicyclo[4.2.0]octan-8-one
PubChem CID87635862
Molecular FormulaC24H27F3NO4+
Molecular Weight450.48 g/mol
Exact Mass450.19
IUPAC Name1-benzyl-6-methyl-4-[2-propoxy-4-(trifluoromethyl)phenoxy]-7-oxa-1-azoniabicyclo[4.2.0]octan-8-one
SMILESCCCOc1cc(C(F)(F)F)ccc1OC1CC[N+]2(Cc3ccccc3)C(=O)OC2(C)C1
InChIInChI=1S/C24H27F3NO4/c1-3-13-30-21-14-18(24(25,26)27)9-10-20(21)31-19-11-12-28(16-17-7-5-4-6-8-17)22(29)32-23(28,2)15-19/h4-10,14,19H,3,11-13,15-16H2,1-2H3/q+1
InChIKeyPBSBYBMBQOGXPL-UHFFFAOYSA-N
XLogP5.92
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.48
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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CID 87099992
8-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[2-propoxy-4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane
CID 87368781
3-[2-[2-propoxy-4-(trifluoromethyl)phenoxy]piperidin-1-yl]-6-(trifluoromethyl)pyridazine
CID 162103877
cyclopropyl-[2-propoxy-5-(trifluoromethyl)phenyl]methanone
CID 82262902
(1R,5R)-3-hydroxy-8-[2-pentoxy-4-(trifluoromethyl)phenoxy]-3-azabicyclo[3.2.1]octane
CID 53303876
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CID 42070595
1-phenyl-2-[[2-propoxy-5-(trifluoromethyl)phenyl]methyl]hydrazine
CID 169386670
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CID 154005401
4-[[2-propoxy-5-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 120672202
(1S,5R)-3-benzyl-8-[2-(cyclopropylmethoxy)-4-(trifluoromethyl)phenoxy]-3-azabicyclo[3.2.1]octane
CID 44542682
3-benzyl-8-[2-(cyclopropylmethoxy)-4-(trifluoromethyl)phenoxy]-3-azabicyclo[3.2.1]octane
CID 75046355

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-methyl-4-[2-propoxy-4-(trifluoromethyl)phenoxy]-7-oxa-1-azoniabicyclo[4.2.0]octan-8-one?
The IUPAC name of 1-benzyl-6-methyl-4-[2-propoxy-4-(trifluoromethyl)phenoxy]-7-oxa-1-azoniabicyclo[4.2.0]octan-8-one (CID 87635862) is 1-benzyl-6-methyl-4-[2-propoxy-4-(trifluoromethyl)phenoxy]-7-oxa-1-azoniabicyclo[4.2.0]octan-8-one.
What is the SMILES notation for 1-benzyl-6-methyl-4-[2-propoxy-4-(trifluoromethyl)phenoxy]-7-oxa-1-azoniabicyclo[4.2.0]octan-8-one?
The canonical SMILES for 1-benzyl-6-methyl-4-[2-propoxy-4-(trifluoromethyl)phenoxy]-7-oxa-1-azoniabicyclo[4.2.0]octan-8-one is CCCOc1cc(C(F)(F)F)ccc1OC1CC[N+]2(Cc3ccccc3)C(=O)OC2(C)C1.
What is the InChIKey of 1-benzyl-6-methyl-4-[2-propoxy-4-(trifluoromethyl)phenoxy]-7-oxa-1-azoniabicyclo[4.2.0]octan-8-one?
The InChIKey is PBSBYBMBQOGXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3NO4/c1-3-13-30-21-14-18(24(25,26)27)9-10-20(21)31-19-11-12-28(16-17-7-5-4-6-8-17)22(29)32-23(28,2)15-19/h4-10,14,19H,3,11-13,15-16H2,1-2H3/q+1.
What are the key properties of 1-benzyl-6-methyl-4-[2-propoxy-4-(trifluoromethyl)phenoxy]-7-oxa-1-azoniabicyclo[4.2.0]octan-8-one?
1-benzyl-6-methyl-4-[2-propoxy-4-(trifluoromethyl)phenoxy]-7-oxa-1-azoniabicyclo[4.2.0]octan-8-one has a molecular weight of 450.48 g/mol, XLogP of 5.92, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-methyl-4-[2-propoxy-4-(trifluoromethyl)phenoxy]-7-oxa-1-azoniabicyclo[4.2.0]octan-8-one is sourced from PubChem (CID 87635862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).