methyl 3-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]benzoate

C19H14F3NO2 — CID 66616721

IUPACmethyl 3-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccn(-c3ccc(C(F)(F)F)cc3)c2)c1
InChIInChI=1S/C19H14F3NO2/c1-25-18(24)14-4-2-3-13(11-14)15-9-10-23(12-15)17-7-5-16(6-8-17)19(20,21)22/h2-12H,1H3
InChIKeyZGVBHSWMAMVHIU-UHFFFAOYSA-N
MW345.32 g/mol
LogP4.95
Rot. Bonds3

About methyl 3-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]benzoate

methyl 3-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]benzoate (PubChem CID 66616721) has the molecular formula C19H14F3NO2 and a molecular weight of 345.32 g/mol. Its IUPAC name is methyl 3-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]benzoate
PubChem CID66616721
Molecular FormulaC19H14F3NO2
Molecular Weight345.32 g/mol
Exact Mass345.10
IUPAC Namemethyl 3-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccn(-c3ccc(C(F)(F)F)cc3)c2)c1
InChIInChI=1S/C19H14F3NO2/c1-25-18(24)14-4-2-3-13(11-14)15-9-10-23(12-15)17-7-5-16(6-8-17)19(20,21)22/h2-12H,1H3
InChIKeyZGVBHSWMAMVHIU-UHFFFAOYSA-N
XLogP4.95
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 6-pyridin-3-yl-2-naphthoate
CID 11594132
1-(4-Methoxycarbonyl-benzyl)-pyridinium
CID 23724200
methyl 1-(4-fluorobenzyl)-1H-indole-3-carboxylate
CID 951976
Ethyl 4-(1-benzylindol-3-yl)benzoate
CID 118714099
Methyl 4-(4-pyridinyl)benzoate
CID 5152686
Methyl 1-(5-fluoropentyl)indole-3-carboxylate
CID 124518895
Methyl 4-(2-methyl-4-pyridin-3-ylphenyl)benzoate
CID 44533186
Ethyl 5-(4-fluorophenyl)-1-(4-iodophenyl)pyrrole-3-carboxylate
CID 162661198
Methyl 2-amino-5-pyridin-3-yl-4-(trifluoromethyl)benzoate
CID 166626847
Methyl 1-benzylindole-3-carboxylate
CID 952042
Methyl 3-(3-pyridinyl)benzoate
CID 4133188
Ethyl 3-(pyridin-4-yl)benzoate
CID 11356603

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]benzoate?
The IUPAC name of methyl 3-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]benzoate (CID 66616721) is methyl 3-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]benzoate.
What is the SMILES notation for methyl 3-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]benzoate?
The canonical SMILES for methyl 3-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]benzoate is COC(=O)c1cccc(-c2ccn(-c3ccc(C(F)(F)F)cc3)c2)c1.
What is the InChIKey of methyl 3-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]benzoate?
The InChIKey is ZGVBHSWMAMVHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3NO2/c1-25-18(24)14-4-2-3-13(11-14)15-9-10-23(12-15)17-7-5-16(6-8-17)19(20,21)22/h2-12H,1H3.
What are the key properties of methyl 3-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]benzoate?
methyl 3-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]benzoate has a molecular weight of 345.32 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]benzoate is sourced from PubChem (CID 66616721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).