ethyl 4-fluoro-5-methyl-1-(1-phenylethenyl)pyrrole-3-carboxylate

C16H16FNO2 — CID 134412945

IUPACethyl 4-fluoro-5-methyl-1-(1-phenylethenyl)pyrrole-3-carboxylate
SMILESC=C(c1ccccc1)n1cc(C(=O)OCC)c(F)c1C
InChIInChI=1S/C16H16FNO2/c1-4-20-16(19)14-10-18(12(3)15(14)17)11(2)13-8-6-5-7-9-13/h5-10H,2,4H2,1,3H3
InChIKeySASMHTPNGHEQAO-UHFFFAOYSA-N
MW273.31 g/mol
LogP3.63
Rot. Bonds4

About ethyl 4-fluoro-5-methyl-1-(1-phenylethenyl)pyrrole-3-carboxylate

ethyl 4-fluoro-5-methyl-1-(1-phenylethenyl)pyrrole-3-carboxylate (PubChem CID 134412945) has the molecular formula C16H16FNO2 and a molecular weight of 273.31 g/mol. Its IUPAC name is ethyl 4-fluoro-5-methyl-1-(1-phenylethenyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-fluoro-5-methyl-1-(1-phenylethenyl)pyrrole-3-carboxylate
PubChem CID134412945
Molecular FormulaC16H16FNO2
Molecular Weight273.31 g/mol
Exact Mass273.12
IUPAC Nameethyl 4-fluoro-5-methyl-1-(1-phenylethenyl)pyrrole-3-carboxylate
SMILESC=C(c1ccccc1)n1cc(C(=O)OCC)c(F)c1C
InChIInChI=1S/C16H16FNO2/c1-4-20-16(19)14-10-18(12(3)15(14)17)11(2)13-8-6-5-7-9-13/h5-10H,2,4H2,1,3H3
InChIKeySASMHTPNGHEQAO-UHFFFAOYSA-N
XLogP3.63
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

CID 158970570
CID 158970570
ethyl 1-acetyl-4-methyl-5-phenylpyrrole-3-carboxylate
CID 4680387
ethyl benzoate;phthalic acid
CID 159584831
ethene;2-ethoxycarbonylbenzoic acid
CID 159652266
chloroethane;ethyl benzoate
CID 91175503
ethyl benzoate;toluene
CID 23150750
ethyl 2,3-difluorobenzoate
CID 2761174
diethyl 1-benzoyl-2,5-dimethylpyrrole-3,4-dicarboxylate
CID 11371307
ethyl 2-hydroxybenzoate;formaldehyde
CID 158790120
ethyl 2-(3-methylbuta-1,3-dien-2-yl)benzoate
CID 10512902
ethyl 3-amino-2-fluorobenzoate
CID 46311258
ethyl 2-(2-methylprop-2-enoyl)benzoate
CID 146010272

Frequently Asked Questions

What is the IUPAC name of ethyl 4-fluoro-5-methyl-1-(1-phenylethenyl)pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-fluoro-5-methyl-1-(1-phenylethenyl)pyrrole-3-carboxylate (CID 134412945) is ethyl 4-fluoro-5-methyl-1-(1-phenylethenyl)pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-fluoro-5-methyl-1-(1-phenylethenyl)pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-fluoro-5-methyl-1-(1-phenylethenyl)pyrrole-3-carboxylate is C=C(c1ccccc1)n1cc(C(=O)OCC)c(F)c1C.
What is the InChIKey of ethyl 4-fluoro-5-methyl-1-(1-phenylethenyl)pyrrole-3-carboxylate?
The InChIKey is SASMHTPNGHEQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2/c1-4-20-16(19)14-10-18(12(3)15(14)17)11(2)13-8-6-5-7-9-13/h5-10H,2,4H2,1,3H3.
What are the key properties of ethyl 4-fluoro-5-methyl-1-(1-phenylethenyl)pyrrole-3-carboxylate?
ethyl 4-fluoro-5-methyl-1-(1-phenylethenyl)pyrrole-3-carboxylate has a molecular weight of 273.31 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-fluoro-5-methyl-1-(1-phenylethenyl)pyrrole-3-carboxylate is sourced from PubChem (CID 134412945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).