3-[4-(trifluoromethoxy)phenyl]-4-(3,4,5-trimethoxyphenyl)-1H-pyrrole

C20H18F3NO4 — CID 162653140

IUPAC3-[4-(trifluoromethoxy)phenyl]-4-(3,4,5-trimethoxyphenyl)-1H-pyrrole
SMILESCOc1cc(-c2c[nH]cc2-c2ccc(OC(F)(F)F)cc2)cc(OC)c1OC
InChIInChI=1S/C20H18F3NO4/c1-25-17-8-13(9-18(26-2)19(17)27-3)16-11-24-10-15(16)12-4-6-14(7-5-12)28-20(21,22)23/h4-11,24H,1-3H3
InChIKeyZFIRHIHURCXDER-UHFFFAOYSA-N
MW393.36 g/mol
LogP5.27
Rot. Bonds6

About 3-[4-(trifluoromethoxy)phenyl]-4-(3,4,5-trimethoxyphenyl)-1H-pyrrole

3-[4-(trifluoromethoxy)phenyl]-4-(3,4,5-trimethoxyphenyl)-1H-pyrrole (PubChem CID 162653140) has the molecular formula C20H18F3NO4 and a molecular weight of 393.36 g/mol. Its IUPAC name is 3-[4-(trifluoromethoxy)phenyl]-4-(3,4,5-trimethoxyphenyl)-1H-pyrrole.

Molecular Properties

Compound Name3-[4-(trifluoromethoxy)phenyl]-4-(3,4,5-trimethoxyphenyl)-1H-pyrrole
PubChem CID162653140
Molecular FormulaC20H18F3NO4
Molecular Weight393.36 g/mol
Exact Mass393.12
IUPAC Name3-[4-(trifluoromethoxy)phenyl]-4-(3,4,5-trimethoxyphenyl)-1H-pyrrole
SMILESCOc1cc(-c2c[nH]cc2-c2ccc(OC(F)(F)F)cc2)cc(OC)c1OC
InChIInChI=1S/C20H18F3NO4/c1-25-17-8-13(9-18(26-2)19(17)27-3)16-11-24-10-15(16)12-4-6-14(7-5-12)28-20(21,22)23/h4-11,24H,1-3H3
InChIKeyZFIRHIHURCXDER-UHFFFAOYSA-N
XLogP5.27
TPSA52.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.36
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(trifluoromethoxy)phenyl]-4-(3,4,5-trimethoxyphenyl)-1H-pyrrole?
The IUPAC name of 3-[4-(trifluoromethoxy)phenyl]-4-(3,4,5-trimethoxyphenyl)-1H-pyrrole (CID 162653140) is 3-[4-(trifluoromethoxy)phenyl]-4-(3,4,5-trimethoxyphenyl)-1H-pyrrole.
What is the SMILES notation for 3-[4-(trifluoromethoxy)phenyl]-4-(3,4,5-trimethoxyphenyl)-1H-pyrrole?
The canonical SMILES for 3-[4-(trifluoromethoxy)phenyl]-4-(3,4,5-trimethoxyphenyl)-1H-pyrrole is COc1cc(-c2c[nH]cc2-c2ccc(OC(F)(F)F)cc2)cc(OC)c1OC.
What is the InChIKey of 3-[4-(trifluoromethoxy)phenyl]-4-(3,4,5-trimethoxyphenyl)-1H-pyrrole?
The InChIKey is ZFIRHIHURCXDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO4/c1-25-17-8-13(9-18(26-2)19(17)27-3)16-11-24-10-15(16)12-4-6-14(7-5-12)28-20(21,22)23/h4-11,24H,1-3H3.
What are the key properties of 3-[4-(trifluoromethoxy)phenyl]-4-(3,4,5-trimethoxyphenyl)-1H-pyrrole?
3-[4-(trifluoromethoxy)phenyl]-4-(3,4,5-trimethoxyphenyl)-1H-pyrrole has a molecular weight of 393.36 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(trifluoromethoxy)phenyl]-4-(3,4,5-trimethoxyphenyl)-1H-pyrrole is sourced from PubChem (CID 162653140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).