2-[1-(2-naphthalen-1-yloxyethyl)-3-[3-(trifluoromethyl)phenyl]indol-4-yl]benzoic acid

C34H24F3NO3 — CID 164623554

IUPAC2-[1-(2-naphthalen-1-yloxyethyl)-3-[3-(trifluoromethyl)phenyl]indol-4-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1cccc2c1c(-c1cccc(C(F)(F)F)c1)cn2CCOc1cccc2ccccc12
InChIInChI=1S/C34H24F3NO3/c35-34(36,37)24-11-5-10-23(20-24)29-21-38(18-19-41-31-17-6-9-22-8-1-2-12-25(22)31)30-16-7-15-27(32(29)30)26-13-3-4-14-28(26)33(39)40/h1-17,20-21H,18-19H2,(H,39,40)
InChIKeyUGIRPCIVVCEJFA-UHFFFAOYSA-N
MW551.56 g/mol
LogP8.92
Rot. Bonds7

About 2-[1-(2-naphthalen-1-yloxyethyl)-3-[3-(trifluoromethyl)phenyl]indol-4-yl]benzoic acid

2-[1-(2-naphthalen-1-yloxyethyl)-3-[3-(trifluoromethyl)phenyl]indol-4-yl]benzoic acid (PubChem CID 164623554) has the molecular formula C34H24F3NO3 and a molecular weight of 551.56 g/mol. Its IUPAC name is 2-[1-(2-naphthalen-1-yloxyethyl)-3-[3-(trifluoromethyl)phenyl]indol-4-yl]benzoic acid.

Molecular Properties

Compound Name2-[1-(2-naphthalen-1-yloxyethyl)-3-[3-(trifluoromethyl)phenyl]indol-4-yl]benzoic acid
PubChem CID164623554
Molecular FormulaC34H24F3NO3
Molecular Weight551.56 g/mol
Exact Mass551.17
IUPAC Name2-[1-(2-naphthalen-1-yloxyethyl)-3-[3-(trifluoromethyl)phenyl]indol-4-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1cccc2c1c(-c1cccc(C(F)(F)F)c1)cn2CCOc1cccc2ccccc12
InChIInChI=1S/C34H24F3NO3/c35-34(36,37)24-11-5-10-23(20-24)29-21-38(18-19-41-31-17-6-9-22-8-1-2-12-25(22)31)30-16-7-15-27(32(29)30)26-13-3-4-14-28(26)33(39)40/h1-17,20-21H,18-19H2,(H,39,40)
InChIKeyUGIRPCIVVCEJFA-UHFFFAOYSA-N
XLogP8.92
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.56
LogP ≤ 58.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-naphthalen-1-yloxyethyl)-3-[3-(trifluoromethyl)phenyl]indol-4-yl]benzoic acid?
The IUPAC name of 2-[1-(2-naphthalen-1-yloxyethyl)-3-[3-(trifluoromethyl)phenyl]indol-4-yl]benzoic acid (CID 164623554) is 2-[1-(2-naphthalen-1-yloxyethyl)-3-[3-(trifluoromethyl)phenyl]indol-4-yl]benzoic acid.
What is the SMILES notation for 2-[1-(2-naphthalen-1-yloxyethyl)-3-[3-(trifluoromethyl)phenyl]indol-4-yl]benzoic acid?
The canonical SMILES for 2-[1-(2-naphthalen-1-yloxyethyl)-3-[3-(trifluoromethyl)phenyl]indol-4-yl]benzoic acid is O=C(O)c1ccccc1-c1cccc2c1c(-c1cccc(C(F)(F)F)c1)cn2CCOc1cccc2ccccc12.
What is the InChIKey of 2-[1-(2-naphthalen-1-yloxyethyl)-3-[3-(trifluoromethyl)phenyl]indol-4-yl]benzoic acid?
The InChIKey is UGIRPCIVVCEJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24F3NO3/c35-34(36,37)24-11-5-10-23(20-24)29-21-38(18-19-41-31-17-6-9-22-8-1-2-12-25(22)31)30-16-7-15-27(32(29)30)26-13-3-4-14-28(26)33(39)40/h1-17,20-21H,18-19H2,(H,39,40).
What are the key properties of 2-[1-(2-naphthalen-1-yloxyethyl)-3-[3-(trifluoromethyl)phenyl]indol-4-yl]benzoic acid?
2-[1-(2-naphthalen-1-yloxyethyl)-3-[3-(trifluoromethyl)phenyl]indol-4-yl]benzoic acid has a molecular weight of 551.56 g/mol, XLogP of 8.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-naphthalen-1-yloxyethyl)-3-[3-(trifluoromethyl)phenyl]indol-4-yl]benzoic acid is sourced from PubChem (CID 164623554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).