2-[4-chloro-2-[4-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)phenyl]phenoxy]acetate

C20H16ClF3NO4- — CID 149159502

IUPAC2-[4-chloro-2-[4-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)phenyl]phenoxy]acetate
SMILESO=C([O-])COc1ccc(Cl)cc1-c1ccc(C(=O)N2CCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C20H17ClF3NO4/c21-13-4-6-17(29-11-18(26)27)15(10-13)12-3-5-14(16(9-12)20(22,23)24)19(28)25-7-1-2-8-25/h3-6,9-10H,1-2,7-8,11H2,(H,26,27)/p-1
InChIKeyXGNDSMFJXIJWAG-UHFFFAOYSA-M
MW426.80 g/mol
LogP3.39
Rot. Bonds5

About 2-[4-chloro-2-[4-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)phenyl]phenoxy]acetate

2-[4-chloro-2-[4-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)phenyl]phenoxy]acetate (PubChem CID 149159502) has the molecular formula C20H16ClF3NO4- and a molecular weight of 426.80 g/mol. Its IUPAC name is 2-[4-chloro-2-[4-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)phenyl]phenoxy]acetate.

Molecular Properties

Compound Name2-[4-chloro-2-[4-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)phenyl]phenoxy]acetate
PubChem CID149159502
Molecular FormulaC20H16ClF3NO4-
Molecular Weight426.80 g/mol
Exact Mass426.07
IUPAC Name2-[4-chloro-2-[4-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)phenyl]phenoxy]acetate
SMILESO=C([O-])COc1ccc(Cl)cc1-c1ccc(C(=O)N2CCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C20H17ClF3NO4/c21-13-4-6-17(29-11-18(26)27)15(10-13)12-3-5-14(16(9-12)20(22,23)24)19(28)25-7-1-2-8-25/h3-6,9-10H,1-2,7-8,11H2,(H,26,27)/p-1
InChIKeyXGNDSMFJXIJWAG-UHFFFAOYSA-M
XLogP3.39
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.80
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[4-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)phenyl]phenoxy]acetate?
The IUPAC name of 2-[4-chloro-2-[4-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)phenyl]phenoxy]acetate (CID 149159502) is 2-[4-chloro-2-[4-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)phenyl]phenoxy]acetate.
What is the SMILES notation for 2-[4-chloro-2-[4-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)phenyl]phenoxy]acetate?
The canonical SMILES for 2-[4-chloro-2-[4-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)phenyl]phenoxy]acetate is O=C([O-])COc1ccc(Cl)cc1-c1ccc(C(=O)N2CCCC2)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-chloro-2-[4-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)phenyl]phenoxy]acetate?
The InChIKey is XGNDSMFJXIJWAG-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H17ClF3NO4/c21-13-4-6-17(29-11-18(26)27)15(10-13)12-3-5-14(16(9-12)20(22,23)24)19(28)25-7-1-2-8-25/h3-6,9-10H,1-2,7-8,11H2,(H,26,27)/p-1.
What are the key properties of 2-[4-chloro-2-[4-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)phenyl]phenoxy]acetate?
2-[4-chloro-2-[4-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)phenyl]phenoxy]acetate has a molecular weight of 426.80 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[4-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)phenyl]phenoxy]acetate is sourced from PubChem (CID 149159502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).