3-benzyl-4-[3-(2,3-dihydro-1H-inden-1-ylmethoxy)phenyl]-8-(trifluoromethyl)quinoline

C33H26F3NO — CID 66913945

IUPAC3-benzyl-4-[3-(2,3-dihydro-1H-inden-1-ylmethoxy)phenyl]-8-(trifluoromethyl)quinoline
SMILESFC(F)(F)c1cccc2c(-c3cccc(OCC4CCc5ccccc54)c3)c(Cc3ccccc3)cnc12
InChIInChI=1S/C33H26F3NO/c34-33(35,36)30-15-7-14-29-31(26(20-37-32(29)30)18-22-8-2-1-3-9-22)24-11-6-12-27(19-24)38-21-25-17-16-23-10-4-5-13-28(23)25/h1-15,19-20,25H,16-18,21H2
InChIKeyXUQSBRRMELDRPY-UHFFFAOYSA-N
MW509.57 g/mol
LogP8.62
Rot. Bonds6

About 3-benzyl-4-[3-(2,3-dihydro-1H-inden-1-ylmethoxy)phenyl]-8-(trifluoromethyl)quinoline

3-benzyl-4-[3-(2,3-dihydro-1H-inden-1-ylmethoxy)phenyl]-8-(trifluoromethyl)quinoline (PubChem CID 66913945) has the molecular formula C33H26F3NO and a molecular weight of 509.57 g/mol. Its IUPAC name is 3-benzyl-4-[3-(2,3-dihydro-1H-inden-1-ylmethoxy)phenyl]-8-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name3-benzyl-4-[3-(2,3-dihydro-1H-inden-1-ylmethoxy)phenyl]-8-(trifluoromethyl)quinoline
PubChem CID66913945
Molecular FormulaC33H26F3NO
Molecular Weight509.57 g/mol
Exact Mass509.20
IUPAC Name3-benzyl-4-[3-(2,3-dihydro-1H-inden-1-ylmethoxy)phenyl]-8-(trifluoromethyl)quinoline
SMILESFC(F)(F)c1cccc2c(-c3cccc(OCC4CCc5ccccc54)c3)c(Cc3ccccc3)cnc12
InChIInChI=1S/C33H26F3NO/c34-33(35,36)30-15-7-14-29-31(26(20-37-32(29)30)18-22-8-2-1-3-9-22)24-11-6-12-27(19-24)38-21-25-17-16-23-10-4-5-13-28(23)25/h1-15,19-20,25H,16-18,21H2
InChIKeyXUQSBRRMELDRPY-UHFFFAOYSA-N
XLogP8.62
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.57
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[3-(2,3-dihydro-1H-inden-1-ylmethoxy)phenyl]-8-(trifluoromethyl)quinoline?
The IUPAC name of 3-benzyl-4-[3-(2,3-dihydro-1H-inden-1-ylmethoxy)phenyl]-8-(trifluoromethyl)quinoline (CID 66913945) is 3-benzyl-4-[3-(2,3-dihydro-1H-inden-1-ylmethoxy)phenyl]-8-(trifluoromethyl)quinoline.
What is the SMILES notation for 3-benzyl-4-[3-(2,3-dihydro-1H-inden-1-ylmethoxy)phenyl]-8-(trifluoromethyl)quinoline?
The canonical SMILES for 3-benzyl-4-[3-(2,3-dihydro-1H-inden-1-ylmethoxy)phenyl]-8-(trifluoromethyl)quinoline is FC(F)(F)c1cccc2c(-c3cccc(OCC4CCc5ccccc54)c3)c(Cc3ccccc3)cnc12.
What is the InChIKey of 3-benzyl-4-[3-(2,3-dihydro-1H-inden-1-ylmethoxy)phenyl]-8-(trifluoromethyl)quinoline?
The InChIKey is XUQSBRRMELDRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F3NO/c34-33(35,36)30-15-7-14-29-31(26(20-37-32(29)30)18-22-8-2-1-3-9-22)24-11-6-12-27(19-24)38-21-25-17-16-23-10-4-5-13-28(23)25/h1-15,19-20,25H,16-18,21H2.
What are the key properties of 3-benzyl-4-[3-(2,3-dihydro-1H-inden-1-ylmethoxy)phenyl]-8-(trifluoromethyl)quinoline?
3-benzyl-4-[3-(2,3-dihydro-1H-inden-1-ylmethoxy)phenyl]-8-(trifluoromethyl)quinoline has a molecular weight of 509.57 g/mol, XLogP of 8.62, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-[3-(2,3-dihydro-1H-inden-1-ylmethoxy)phenyl]-8-(trifluoromethyl)quinoline is sourced from PubChem (CID 66913945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).