methyl 1-ethyl-4-(4-fluorophenyl)pyrrole-2-carboxylate

C14H14FNO2 — CID 117223216

IUPACmethyl 1-ethyl-4-(4-fluorophenyl)pyrrole-2-carboxylate
SMILESCCn1cc(-c2ccc(F)cc2)cc1C(=O)OC
InChIInChI=1S/C14H14FNO2/c1-3-16-9-11(8-13(16)14(17)18-2)10-4-6-12(15)7-5-10/h4-9H,3H2,1-2H3
InChIKeyYCBOQCXTVFELEE-UHFFFAOYSA-N
MW247.27 g/mol
LogP3.10
Rot. Bonds3

About methyl 1-ethyl-4-(4-fluorophenyl)pyrrole-2-carboxylate

methyl 1-ethyl-4-(4-fluorophenyl)pyrrole-2-carboxylate (PubChem CID 117223216) has the molecular formula C14H14FNO2 and a molecular weight of 247.27 g/mol. Its IUPAC name is methyl 1-ethyl-4-(4-fluorophenyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-ethyl-4-(4-fluorophenyl)pyrrole-2-carboxylate
PubChem CID117223216
Molecular FormulaC14H14FNO2
Molecular Weight247.27 g/mol
Exact Mass247.10
IUPAC Namemethyl 1-ethyl-4-(4-fluorophenyl)pyrrole-2-carboxylate
SMILESCCn1cc(-c2ccc(F)cc2)cc1C(=O)OC
InChIInChI=1S/C14H14FNO2/c1-3-16-9-11(8-13(16)14(17)18-2)10-4-6-12(15)7-5-10/h4-9H,3H2,1-2H3
InChIKeyYCBOQCXTVFELEE-UHFFFAOYSA-N
XLogP3.10
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-ethyl-4-(4-methylphenyl)pyrrole-2-carboxylate
CID 117223182
methyl 4-(3-chlorophenyl)-1-ethylpyrrole-2-carboxylate
CID 117222878
methyl 1-ethyl-4-(3-methoxyphenyl)pyrrole-2-carboxylate
CID 117222897
methyl 1-ethyl-4-(2-hydroxyphenyl)pyrrole-2-carboxylate
CID 117222442
[1-ethyl-4-(4-fluorophenyl)pyrrol-2-yl]-piperidin-1-ylmethanone
CID 53147821
methyl 4-[4-[(3,5-difluorophenyl)methylamino]phenyl]-1-hexylpyrrole-2-carboxylate
CID 174552607
1-ethyl-4-(4-fluorophenyl)-N-[(1R)-1-pyridin-2-ylethyl]pyrrole-2-carboxamide
CID 95114044
methyl 1-methyl-4-(4-methylphenyl)pyrrole-2-carboxylate
CID 58326664
methyl 3-bromo-5-(4-fluorophenyl)benzoate
CID 69068418
methyl 4-(4-hydroxyphenyl)-1-methylpyrrole-2-carboxylate
CID 117223159
methyl 1-heptyl-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylate
CID 174538245
methyl 4-(4-fluorophenyl)pyridine-2-carboxylate
CID 54226711

Frequently Asked Questions

What is the IUPAC name of methyl 1-ethyl-4-(4-fluorophenyl)pyrrole-2-carboxylate?
The IUPAC name of methyl 1-ethyl-4-(4-fluorophenyl)pyrrole-2-carboxylate (CID 117223216) is methyl 1-ethyl-4-(4-fluorophenyl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-ethyl-4-(4-fluorophenyl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-ethyl-4-(4-fluorophenyl)pyrrole-2-carboxylate is CCn1cc(-c2ccc(F)cc2)cc1C(=O)OC.
What is the InChIKey of methyl 1-ethyl-4-(4-fluorophenyl)pyrrole-2-carboxylate?
The InChIKey is YCBOQCXTVFELEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO2/c1-3-16-9-11(8-13(16)14(17)18-2)10-4-6-12(15)7-5-10/h4-9H,3H2,1-2H3.
What are the key properties of methyl 1-ethyl-4-(4-fluorophenyl)pyrrole-2-carboxylate?
methyl 1-ethyl-4-(4-fluorophenyl)pyrrole-2-carboxylate has a molecular weight of 247.27 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-ethyl-4-(4-fluorophenyl)pyrrole-2-carboxylate is sourced from PubChem (CID 117223216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).