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

C23H23ClF3NO2 — CID 90407027

IUPAC3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propan-1-ol
SMILESCc1c(CCCO)ccc(OCc2c(C(F)(F)F)ccn2-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C23H23ClF3NO2/c1-15-16(2)22(10-5-17(15)4-3-13-29)30-14-21-20(23(25,26)27)11-12-28(21)19-8-6-18(24)7-9-19/h5-12,29H,3-4,13-14H2,1-2H3
InChIKeyWOCLRHFWJHVYMM-UHFFFAOYSA-N
MW437.89 g/mol
LogP6.27
Rot. Bonds7

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

3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propan-1-ol (PubChem CID 90407027) has the molecular formula C23H23ClF3NO2 and a molecular weight of 437.89 g/mol. Its IUPAC name is 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propan-1-ol.

Molecular Properties

Compound Name3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propan-1-ol
PubChem CID90407027
Molecular FormulaC23H23ClF3NO2
Molecular Weight437.89 g/mol
Exact Mass437.14
IUPAC Name3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propan-1-ol
SMILESCc1c(CCCO)ccc(OCc2c(C(F)(F)F)ccn2-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C23H23ClF3NO2/c1-15-16(2)22(10-5-17(15)4-3-13-29)30-14-21-20(23(25,26)27)11-12-28(21)19-8-6-18(24)7-9-19/h5-12,29H,3-4,13-14H2,1-2H3
InChIKeyWOCLRHFWJHVYMM-UHFFFAOYSA-N
XLogP6.27
TPSA34.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.89
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propan-1-ol?
The IUPAC name of 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propan-1-ol (CID 90407027) is 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propan-1-ol.
What is the SMILES notation for 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propan-1-ol?
The canonical SMILES for 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propan-1-ol is Cc1c(CCCO)ccc(OCc2c(C(F)(F)F)ccn2-c2ccc(Cl)cc2)c1C.
What is the InChIKey of 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propan-1-ol?
The InChIKey is WOCLRHFWJHVYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF3NO2/c1-15-16(2)22(10-5-17(15)4-3-13-29)30-14-21-20(23(25,26)27)11-12-28(21)19-8-6-18(24)7-9-19/h5-12,29H,3-4,13-14H2,1-2H3.
What are the key properties of 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propan-1-ol?
3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propan-1-ol has a molecular weight of 437.89 g/mol, XLogP of 6.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propan-1-ol is sourced from PubChem (CID 90407027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).