(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(4-methoxyphenoxy)-2-(2-phenylphenyl)acetate;2,2,2-trifluoroacetate

C29H30F3NO6 — CID 170656092

IUPAC(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(4-methoxyphenoxy)-2-(2-phenylphenyl)acetate;2,2,2-trifluoroacetate
SMILESCOc1ccc(OC(C(=O)OC2CC[N+](C)(C)C2)c2ccccc2-c2ccccc2)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C27H30NO4.C2HF3O2/c1-28(2)18-17-23(19-28)32-27(29)26(31-22-15-13-21(30-3)14-16-22)25-12-8-7-11-24(25)20-9-5-4-6-10-20;3-2(4,5)1(6)7/h4-16,23,26H,17-19H2,1-3H3;(H,6,7)/q+1;/p-1
InChIKeySQQWQYZIOMUDQX-UHFFFAOYSA-M
MW545.55 g/mol
LogP4.17
Rot. Bonds7

About (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(4-methoxyphenoxy)-2-(2-phenylphenyl)acetate;2,2,2-trifluoroacetate

(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(4-methoxyphenoxy)-2-(2-phenylphenyl)acetate;2,2,2-trifluoroacetate (PubChem CID 170656092) has the molecular formula C29H30F3NO6 and a molecular weight of 545.55 g/mol. Its IUPAC name is (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(4-methoxyphenoxy)-2-(2-phenylphenyl)acetate;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(4-methoxyphenoxy)-2-(2-phenylphenyl)acetate;2,2,2-trifluoroacetate
PubChem CID170656092
Molecular FormulaC29H30F3NO6
Molecular Weight545.55 g/mol
Exact Mass545.20
IUPAC Name(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(4-methoxyphenoxy)-2-(2-phenylphenyl)acetate;2,2,2-trifluoroacetate
SMILESCOc1ccc(OC(C(=O)OC2CC[N+](C)(C)C2)c2ccccc2-c2ccccc2)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C27H30NO4.C2HF3O2/c1-28(2)18-17-23(19-28)32-27(29)26(31-22-15-13-21(30-3)14-16-22)25-12-8-7-11-24(25)20-9-5-4-6-10-20;3-2(4,5)1(6)7/h4-16,23,26H,17-19H2,1-3H3;(H,6,7)/q+1;/p-1
InChIKeySQQWQYZIOMUDQX-UHFFFAOYSA-M
XLogP4.17
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.55
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(4-methoxyphenoxy)-2-(2-phenylphenyl)acetate;2,2,2-trifluoroacetate?
The IUPAC name of (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(4-methoxyphenoxy)-2-(2-phenylphenyl)acetate;2,2,2-trifluoroacetate (CID 170656092) is (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(4-methoxyphenoxy)-2-(2-phenylphenyl)acetate;2,2,2-trifluoroacetate.
What is the SMILES notation for (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(4-methoxyphenoxy)-2-(2-phenylphenyl)acetate;2,2,2-trifluoroacetate?
The canonical SMILES for (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(4-methoxyphenoxy)-2-(2-phenylphenyl)acetate;2,2,2-trifluoroacetate is COc1ccc(OC(C(=O)OC2CC[N+](C)(C)C2)c2ccccc2-c2ccccc2)cc1.O=C([O-])C(F)(F)F.
What is the InChIKey of (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(4-methoxyphenoxy)-2-(2-phenylphenyl)acetate;2,2,2-trifluoroacetate?
The InChIKey is SQQWQYZIOMUDQX-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H30NO4.C2HF3O2/c1-28(2)18-17-23(19-28)32-27(29)26(31-22-15-13-21(30-3)14-16-22)25-12-8-7-11-24(25)20-9-5-4-6-10-20;3-2(4,5)1(6)7/h4-16,23,26H,17-19H2,1-3H3;(H,6,7)/q+1;/p-1.
What are the key properties of (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(4-methoxyphenoxy)-2-(2-phenylphenyl)acetate;2,2,2-trifluoroacetate?
(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(4-methoxyphenoxy)-2-(2-phenylphenyl)acetate;2,2,2-trifluoroacetate has a molecular weight of 545.55 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(4-methoxyphenoxy)-2-(2-phenylphenyl)acetate;2,2,2-trifluoroacetate is sourced from PubChem (CID 170656092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).