3-[4-[[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propan-1-ol

C24H26F3NO3 — CID 90406405

IUPAC3-[4-[[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propan-1-ol
SMILESCOc1ccc(-n2ccc(C(F)(F)F)c2COc2ccc(CCCO)c(C)c2C)cc1
InChIInChI=1S/C24H26F3NO3/c1-16-17(2)23(11-6-18(16)5-4-14-29)31-15-22-21(24(25,26)27)12-13-28(22)19-7-9-20(30-3)10-8-19/h6-13,29H,4-5,14-15H2,1-3H3
InChIKeyWJUIJBGTCJDABM-UHFFFAOYSA-N
MW433.47 g/mol
LogP5.63
Rot. Bonds8

About 3-[4-[[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propan-1-ol

3-[4-[[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propan-1-ol (PubChem CID 90406405) has the molecular formula C24H26F3NO3 and a molecular weight of 433.47 g/mol. Its IUPAC name is 3-[4-[[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propan-1-ol.

Molecular Properties

Compound Name3-[4-[[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propan-1-ol
PubChem CID90406405
Molecular FormulaC24H26F3NO3
Molecular Weight433.47 g/mol
Exact Mass433.19
IUPAC Name3-[4-[[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propan-1-ol
SMILESCOc1ccc(-n2ccc(C(F)(F)F)c2COc2ccc(CCCO)c(C)c2C)cc1
InChIInChI=1S/C24H26F3NO3/c1-16-17(2)23(11-6-18(16)5-4-14-29)31-15-22-21(24(25,26)27)12-13-28(22)19-7-9-20(30-3)10-8-19/h6-13,29H,4-5,14-15H2,1-3H3
InChIKeyWJUIJBGTCJDABM-UHFFFAOYSA-N
XLogP5.63
TPSA43.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.47
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propan-1-ol?
The IUPAC name of 3-[4-[[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propan-1-ol (CID 90406405) is 3-[4-[[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propan-1-ol.
What is the SMILES notation for 3-[4-[[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propan-1-ol?
The canonical SMILES for 3-[4-[[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propan-1-ol is COc1ccc(-n2ccc(C(F)(F)F)c2COc2ccc(CCCO)c(C)c2C)cc1.
What is the InChIKey of 3-[4-[[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propan-1-ol?
The InChIKey is WJUIJBGTCJDABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3NO3/c1-16-17(2)23(11-6-18(16)5-4-14-29)31-15-22-21(24(25,26)27)12-13-28(22)19-7-9-20(30-3)10-8-19/h6-13,29H,4-5,14-15H2,1-3H3.
What are the key properties of 3-[4-[[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propan-1-ol?
3-[4-[[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propan-1-ol has a molecular weight of 433.47 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propan-1-ol is sourced from PubChem (CID 90406405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).