4-[[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxymethyl]benzoic acid

C36H26F3NO3 — CID 11519845

IUPAC4-[[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxymethyl]benzoic acid
SMILESO=C(O)c1ccc(COc2ccc3cc(-c4ccc(-c5ccccc5)n4Cc4ccc(C(F)(F)F)cc4)ccc3c2)cc1
InChIInChI=1S/C36H26F3NO3/c37-36(38,39)31-15-8-24(9-16-31)22-40-33(26-4-2-1-3-5-26)18-19-34(40)30-13-12-29-21-32(17-14-28(29)20-30)43-23-25-6-10-27(11-7-25)35(41)42/h1-21H,22-23H2,(H,41,42)
InChIKeyZSPPGTDJEKBVNP-UHFFFAOYSA-N
MW577.60 g/mol
LogP9.32
Rot. Bonds8

About 4-[[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxymethyl]benzoic acid

4-[[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxymethyl]benzoic acid (PubChem CID 11519845) has the molecular formula C36H26F3NO3 and a molecular weight of 577.60 g/mol. Its IUPAC name is 4-[[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxymethyl]benzoic acid
PubChem CID11519845
Molecular FormulaC36H26F3NO3
Molecular Weight577.60 g/mol
Exact Mass577.19
IUPAC Name4-[[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxymethyl]benzoic acid
SMILESO=C(O)c1ccc(COc2ccc3cc(-c4ccc(-c5ccccc5)n4Cc4ccc(C(F)(F)F)cc4)ccc3c2)cc1
InChIInChI=1S/C36H26F3NO3/c37-36(38,39)31-15-8-24(9-16-31)22-40-33(26-4-2-1-3-5-26)18-19-34(40)30-13-12-29-21-32(17-14-28(29)20-30)43-23-25-6-10-27(11-7-25)35(41)42/h1-21H,22-23H2,(H,41,42)
InChIKeyZSPPGTDJEKBVNP-UHFFFAOYSA-N
XLogP9.32
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.60
LogP ≤ 59.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxymethyl]benzoic acid?
The IUPAC name of 4-[[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxymethyl]benzoic acid (CID 11519845) is 4-[[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxymethyl]benzoic acid.
What is the SMILES notation for 4-[[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxymethyl]benzoic acid?
The canonical SMILES for 4-[[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxymethyl]benzoic acid is O=C(O)c1ccc(COc2ccc3cc(-c4ccc(-c5ccccc5)n4Cc4ccc(C(F)(F)F)cc4)ccc3c2)cc1.
What is the InChIKey of 4-[[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxymethyl]benzoic acid?
The InChIKey is ZSPPGTDJEKBVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26F3NO3/c37-36(38,39)31-15-8-24(9-16-31)22-40-33(26-4-2-1-3-5-26)18-19-34(40)30-13-12-29-21-32(17-14-28(29)20-30)43-23-25-6-10-27(11-7-25)35(41)42/h1-21H,22-23H2,(H,41,42).
What are the key properties of 4-[[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxymethyl]benzoic acid?
4-[[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxymethyl]benzoic acid has a molecular weight of 577.60 g/mol, XLogP of 9.32, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxymethyl]benzoic acid is sourced from PubChem (CID 11519845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).