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

C23H22F3NO3 — CID 57219075

IUPACethyl 2-[3-[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)c1
InChIInChI=1S/C23H22F3NO3/c1-2-29-22(28)15-17-5-3-6-18(13-17)20(21-7-4-12-27-21)14-16-8-10-19(11-9-16)30-23(24,25)26/h3-13,20,27H,2,14-15H2,1H3
InChIKeyBHRWQKIYBARHJG-UHFFFAOYSA-N
MW417.43 g/mol
LogP5.39
Rot. Bonds8

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

ethyl 2-[3-[1-(1H-pyrrol-2-yl)-2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]acetate (PubChem CID 57219075) has the molecular formula C23H22F3NO3 and a molecular weight of 417.43 g/mol. Its IUPAC name is ethyl 2-[3-[1-(1H-pyrrol-2-yl)-2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[1-(1H-pyrrol-2-yl)-2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]acetate
PubChem CID57219075
Molecular FormulaC23H22F3NO3
Molecular Weight417.43 g/mol
Exact Mass417.16
IUPAC Nameethyl 2-[3-[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)c1
InChIInChI=1S/C23H22F3NO3/c1-2-29-22(28)15-17-5-3-6-18(13-17)20(21-7-4-12-27-21)14-16-8-10-19(11-9-16)30-23(24,25)26/h3-13,20,27H,2,14-15H2,1H3
InChIKeyBHRWQKIYBARHJG-UHFFFAOYSA-N
XLogP5.39
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.43
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[1-(1H-pyrrol-2-yl)-2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]acetate?
The IUPAC name of ethyl 2-[3-[1-(1H-pyrrol-2-yl)-2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]acetate (CID 57219075) is ethyl 2-[3-[1-(1H-pyrrol-2-yl)-2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-[1-(1H-pyrrol-2-yl)-2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]acetate?
The canonical SMILES for ethyl 2-[3-[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)c1.
What is the InChIKey of ethyl 2-[3-[1-(1H-pyrrol-2-yl)-2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]acetate?
The InChIKey is BHRWQKIYBARHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO3/c1-2-29-22(28)15-17-5-3-6-18(13-17)20(21-7-4-12-27-21)14-16-8-10-19(11-9-16)30-23(24,25)26/h3-13,20,27H,2,14-15H2,1H3.
What are the key properties of ethyl 2-[3-[1-(1H-pyrrol-2-yl)-2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]acetate?
ethyl 2-[3-[1-(1H-pyrrol-2-yl)-2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]acetate has a molecular weight of 417.43 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[1-(1H-pyrrol-2-yl)-2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]acetate is sourced from PubChem (CID 57219075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).