3-benzyl-4-chloro-6-[5-chloro-1-(3-methylimidazol-4-yl)-3H-2-benzofuran-1-yl]-2-(trifluoromethyl)quinoline

C29H20Cl2F3N3O — CID 147409038

IUPAC3-benzyl-4-chloro-6-[5-chloro-1-(3-methylimidazol-4-yl)-3H-2-benzofuran-1-yl]-2-(trifluoromethyl)quinoline
SMILESCn1cncc1C1(c2ccc3nc(C(F)(F)F)c(Cc4ccccc4)c(Cl)c3c2)OCc2cc(Cl)ccc21
InChIInChI=1S/C29H20Cl2F3N3O/c1-37-16-35-14-25(37)28(23-9-8-20(30)12-18(23)15-38-28)19-7-10-24-21(13-19)26(31)22(27(36-24)29(32,33)34)11-17-5-3-2-4-6-17/h2-10,12-14,16H,11,15H2,1H3
InChIKeyDQGAXGYGBBABAB-UHFFFAOYSA-N
MW554.40 g/mol
LogP7.71
Rot. Bonds4

About 3-benzyl-4-chloro-6-[5-chloro-1-(3-methylimidazol-4-yl)-3H-2-benzofuran-1-yl]-2-(trifluoromethyl)quinoline

3-benzyl-4-chloro-6-[5-chloro-1-(3-methylimidazol-4-yl)-3H-2-benzofuran-1-yl]-2-(trifluoromethyl)quinoline (PubChem CID 147409038) has the molecular formula C29H20Cl2F3N3O and a molecular weight of 554.40 g/mol. Its IUPAC name is 3-benzyl-4-chloro-6-[5-chloro-1-(3-methylimidazol-4-yl)-3H-2-benzofuran-1-yl]-2-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name3-benzyl-4-chloro-6-[5-chloro-1-(3-methylimidazol-4-yl)-3H-2-benzofuran-1-yl]-2-(trifluoromethyl)quinoline
PubChem CID147409038
Molecular FormulaC29H20Cl2F3N3O
Molecular Weight554.40 g/mol
Exact Mass553.09
IUPAC Name3-benzyl-4-chloro-6-[5-chloro-1-(3-methylimidazol-4-yl)-3H-2-benzofuran-1-yl]-2-(trifluoromethyl)quinoline
SMILESCn1cncc1C1(c2ccc3nc(C(F)(F)F)c(Cc4ccccc4)c(Cl)c3c2)OCc2cc(Cl)ccc21
InChIInChI=1S/C29H20Cl2F3N3O/c1-37-16-35-14-25(37)28(23-9-8-20(30)12-18(23)15-38-28)19-7-10-24-21(13-19)26(31)22(27(36-24)29(32,33)34)11-17-5-3-2-4-6-17/h2-10,12-14,16H,11,15H2,1H3
InChIKeyDQGAXGYGBBABAB-UHFFFAOYSA-N
XLogP7.71
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.40
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-chloro-6-[5-chloro-1-(3-methylimidazol-4-yl)-3H-2-benzofuran-1-yl]-2-(trifluoromethyl)quinoline?
The IUPAC name of 3-benzyl-4-chloro-6-[5-chloro-1-(3-methylimidazol-4-yl)-3H-2-benzofuran-1-yl]-2-(trifluoromethyl)quinoline (CID 147409038) is 3-benzyl-4-chloro-6-[5-chloro-1-(3-methylimidazol-4-yl)-3H-2-benzofuran-1-yl]-2-(trifluoromethyl)quinoline.
What is the SMILES notation for 3-benzyl-4-chloro-6-[5-chloro-1-(3-methylimidazol-4-yl)-3H-2-benzofuran-1-yl]-2-(trifluoromethyl)quinoline?
The canonical SMILES for 3-benzyl-4-chloro-6-[5-chloro-1-(3-methylimidazol-4-yl)-3H-2-benzofuran-1-yl]-2-(trifluoromethyl)quinoline is Cn1cncc1C1(c2ccc3nc(C(F)(F)F)c(Cc4ccccc4)c(Cl)c3c2)OCc2cc(Cl)ccc21.
What is the InChIKey of 3-benzyl-4-chloro-6-[5-chloro-1-(3-methylimidazol-4-yl)-3H-2-benzofuran-1-yl]-2-(trifluoromethyl)quinoline?
The InChIKey is DQGAXGYGBBABAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20Cl2F3N3O/c1-37-16-35-14-25(37)28(23-9-8-20(30)12-18(23)15-38-28)19-7-10-24-21(13-19)26(31)22(27(36-24)29(32,33)34)11-17-5-3-2-4-6-17/h2-10,12-14,16H,11,15H2,1H3.
What are the key properties of 3-benzyl-4-chloro-6-[5-chloro-1-(3-methylimidazol-4-yl)-3H-2-benzofuran-1-yl]-2-(trifluoromethyl)quinoline?
3-benzyl-4-chloro-6-[5-chloro-1-(3-methylimidazol-4-yl)-3H-2-benzofuran-1-yl]-2-(trifluoromethyl)quinoline has a molecular weight of 554.40 g/mol, XLogP of 7.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-chloro-6-[5-chloro-1-(3-methylimidazol-4-yl)-3H-2-benzofuran-1-yl]-2-(trifluoromethyl)quinoline is sourced from PubChem (CID 147409038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).