ethyl 2-[3-[1-methylsulfonyl-1-(1H-pyrrol-2-yl)-2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]acetate

C24H24F3NO5S — CID 57003969

IUPACethyl 2-[3-[1-methylsulfonyl-1-(1H-pyrrol-2-yl)-2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]acetate
SMILESCCOC(=O)Cc1cccc(C(Cc2ccc(OC(F)(F)F)cc2)(c2ccc[nH]2)S(C)(=O)=O)c1
InChIInChI=1S/C24H24F3NO5S/c1-3-32-22(29)15-18-6-4-7-19(14-18)23(34(2,30)31,21-8-5-13-28-21)16-17-9-11-20(12-10-17)33-24(25,26)27/h4-14,28H,3,15-16H2,1-2H3
InChIKeyQLFKOROOJGESRR-UHFFFAOYSA-N
MW495.52 g/mol
LogP4.55
Rot. Bonds9

About ethyl 2-[3-[1-methylsulfonyl-1-(1H-pyrrol-2-yl)-2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]acetate

ethyl 2-[3-[1-methylsulfonyl-1-(1H-pyrrol-2-yl)-2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]acetate (PubChem CID 57003969) has the molecular formula C24H24F3NO5S and a molecular weight of 495.52 g/mol. Its IUPAC name is ethyl 2-[3-[1-methylsulfonyl-1-(1H-pyrrol-2-yl)-2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[1-methylsulfonyl-1-(1H-pyrrol-2-yl)-2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]acetate
PubChem CID57003969
Molecular FormulaC24H24F3NO5S
Molecular Weight495.52 g/mol
Exact Mass495.13
IUPAC Nameethyl 2-[3-[1-methylsulfonyl-1-(1H-pyrrol-2-yl)-2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]acetate
SMILESCCOC(=O)Cc1cccc(C(Cc2ccc(OC(F)(F)F)cc2)(c2ccc[nH]2)S(C)(=O)=O)c1
InChIInChI=1S/C24H24F3NO5S/c1-3-32-22(29)15-18-6-4-7-19(14-18)23(34(2,30)31,21-8-5-13-28-21)16-17-9-11-20(12-10-17)33-24(25,26)27/h4-14,28H,3,15-16H2,1-2H3
InChIKeyQLFKOROOJGESRR-UHFFFAOYSA-N
XLogP4.55
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.52
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[1-methylsulfonyl-1-(1H-pyrrol-2-yl)-2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]acetate?
The IUPAC name of ethyl 2-[3-[1-methylsulfonyl-1-(1H-pyrrol-2-yl)-2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]acetate (CID 57003969) is ethyl 2-[3-[1-methylsulfonyl-1-(1H-pyrrol-2-yl)-2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-[1-methylsulfonyl-1-(1H-pyrrol-2-yl)-2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]acetate?
The canonical SMILES for ethyl 2-[3-[1-methylsulfonyl-1-(1H-pyrrol-2-yl)-2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]acetate is CCOC(=O)Cc1cccc(C(Cc2ccc(OC(F)(F)F)cc2)(c2ccc[nH]2)S(C)(=O)=O)c1.
What is the InChIKey of ethyl 2-[3-[1-methylsulfonyl-1-(1H-pyrrol-2-yl)-2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]acetate?
The InChIKey is QLFKOROOJGESRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3NO5S/c1-3-32-22(29)15-18-6-4-7-19(14-18)23(34(2,30)31,21-8-5-13-28-21)16-17-9-11-20(12-10-17)33-24(25,26)27/h4-14,28H,3,15-16H2,1-2H3.
What are the key properties of ethyl 2-[3-[1-methylsulfonyl-1-(1H-pyrrol-2-yl)-2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]acetate?
ethyl 2-[3-[1-methylsulfonyl-1-(1H-pyrrol-2-yl)-2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]acetate has a molecular weight of 495.52 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[1-methylsulfonyl-1-(1H-pyrrol-2-yl)-2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]acetate is sourced from PubChem (CID 57003969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).