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

C37H28F3NO3 — CID 18439048

IUPACmethyl 4-[[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc3cc(-c4ccc(-c5ccccc5)n4Cc4ccc(C(F)(F)F)cc4)ccc3c2)cc1
InChIInChI=1S/C37H28F3NO3/c1-43-36(42)28-11-7-26(8-12-28)24-44-33-18-15-29-21-31(14-13-30(29)22-33)35-20-19-34(27-5-3-2-4-6-27)41(35)23-25-9-16-32(17-10-25)37(38,39)40/h2-22H,23-24H2,1H3
InChIKeyPUABASSTQAWPBX-UHFFFAOYSA-N
MW591.63 g/mol
LogP9.41
Rot. Bonds8

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

methyl 4-[[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxymethyl]benzoate (PubChem CID 18439048) has the molecular formula C37H28F3NO3 and a molecular weight of 591.63 g/mol. Its IUPAC name is methyl 4-[[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxymethyl]benzoate
PubChem CID18439048
Molecular FormulaC37H28F3NO3
Molecular Weight591.63 g/mol
Exact Mass591.20
IUPAC Namemethyl 4-[[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc3cc(-c4ccc(-c5ccccc5)n4Cc4ccc(C(F)(F)F)cc4)ccc3c2)cc1
InChIInChI=1S/C37H28F3NO3/c1-43-36(42)28-11-7-26(8-12-28)24-44-33-18-15-29-21-31(14-13-30(29)22-33)35-20-19-34(27-5-3-2-4-6-27)41(35)23-25-9-16-32(17-10-25)37(38,39)40/h2-22H,23-24H2,1H3
InChIKeyPUABASSTQAWPBX-UHFFFAOYSA-N
XLogP9.41
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.63
LogP ≤ 59.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxymethyl]benzoate?
The IUPAC name of methyl 4-[[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxymethyl]benzoate (CID 18439048) is methyl 4-[[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxymethyl]benzoate.
What is the SMILES notation for methyl 4-[[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxymethyl]benzoate?
The canonical SMILES for methyl 4-[[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxymethyl]benzoate is COC(=O)c1ccc(COc2ccc3cc(-c4ccc(-c5ccccc5)n4Cc4ccc(C(F)(F)F)cc4)ccc3c2)cc1.
What is the InChIKey of methyl 4-[[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxymethyl]benzoate?
The InChIKey is PUABASSTQAWPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28F3NO3/c1-43-36(42)28-11-7-26(8-12-28)24-44-33-18-15-29-21-31(14-13-30(29)22-33)35-20-19-34(27-5-3-2-4-6-27)41(35)23-25-9-16-32(17-10-25)37(38,39)40/h2-22H,23-24H2,1H3.
What are the key properties of methyl 4-[[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxymethyl]benzoate?
methyl 4-[[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxymethyl]benzoate has a molecular weight of 591.63 g/mol, XLogP of 9.41, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxymethyl]benzoate is sourced from PubChem (CID 18439048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).