methyl 3-phenyl-2-[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxypropanoate

C38H30F3NO3 — CID 18439045

IUPACmethyl 3-phenyl-2-[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxypropanoate
SMILESCOC(=O)C(Cc1ccccc1)Oc1ccc2cc(-c3ccc(-c4ccccc4)n3Cc3ccc(C(F)(F)F)cc3)ccc2c1
InChIInChI=1S/C38H30F3NO3/c1-44-37(43)36(22-26-8-4-2-5-9-26)45-33-19-16-29-23-31(15-14-30(29)24-33)35-21-20-34(28-10-6-3-7-11-28)42(35)25-27-12-17-32(18-13-27)38(39,40)41/h2-21,23-24,36H,22,25H2,1H3
InChIKeyIBYHOTAQVGATNQ-UHFFFAOYSA-N
MW605.66 g/mol
LogP9.21
Rot. Bonds9

About methyl 3-phenyl-2-[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxypropanoate

methyl 3-phenyl-2-[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxypropanoate (PubChem CID 18439045) has the molecular formula C38H30F3NO3 and a molecular weight of 605.66 g/mol. Its IUPAC name is methyl 3-phenyl-2-[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxypropanoate.

Molecular Properties

Compound Namemethyl 3-phenyl-2-[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxypropanoate
PubChem CID18439045
Molecular FormulaC38H30F3NO3
Molecular Weight605.66 g/mol
Exact Mass605.22
IUPAC Namemethyl 3-phenyl-2-[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxypropanoate
SMILESCOC(=O)C(Cc1ccccc1)Oc1ccc2cc(-c3ccc(-c4ccccc4)n3Cc3ccc(C(F)(F)F)cc3)ccc2c1
InChIInChI=1S/C38H30F3NO3/c1-44-37(43)36(22-26-8-4-2-5-9-26)45-33-19-16-29-23-31(15-14-30(29)24-33)35-21-20-34(28-10-6-3-7-11-28)42(35)25-27-12-17-32(18-13-27)38(39,40)41/h2-21,23-24,36H,22,25H2,1H3
InChIKeyIBYHOTAQVGATNQ-UHFFFAOYSA-N
XLogP9.21
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.66
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-phenyl-2-[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxypropanoate?
The IUPAC name of methyl 3-phenyl-2-[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxypropanoate (CID 18439045) is methyl 3-phenyl-2-[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxypropanoate.
What is the SMILES notation for methyl 3-phenyl-2-[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxypropanoate?
The canonical SMILES for methyl 3-phenyl-2-[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxypropanoate is COC(=O)C(Cc1ccccc1)Oc1ccc2cc(-c3ccc(-c4ccccc4)n3Cc3ccc(C(F)(F)F)cc3)ccc2c1.
What is the InChIKey of methyl 3-phenyl-2-[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxypropanoate?
The InChIKey is IBYHOTAQVGATNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30F3NO3/c1-44-37(43)36(22-26-8-4-2-5-9-26)45-33-19-16-29-23-31(15-14-30(29)24-33)35-21-20-34(28-10-6-3-7-11-28)42(35)25-27-12-17-32(18-13-27)38(39,40)41/h2-21,23-24,36H,22,25H2,1H3.
What are the key properties of methyl 3-phenyl-2-[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxypropanoate?
methyl 3-phenyl-2-[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxypropanoate has a molecular weight of 605.66 g/mol, XLogP of 9.21, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-phenyl-2-[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxypropanoate is sourced from PubChem (CID 18439045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).