ethyl 4-(2,5-difluorobenzoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate

C16H15F2NO3 — CID 776925

IUPACethyl 4-(2,5-difluorobenzoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)c2cc(F)ccc2F)c1C
InChIInChI=1S/C16H15F2NO3/c1-4-22-16(21)14-8(2)13(9(3)19-14)15(20)11-7-10(17)5-6-12(11)18/h5-7,19H,4H2,1-3H3
InChIKeyFNSSFDGJXCBXJL-UHFFFAOYSA-N
MW307.30 g/mol
LogP3.32
Rot. Bonds4

About ethyl 4-(2,5-difluorobenzoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-(2,5-difluorobenzoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 776925) has the molecular formula C16H15F2NO3 and a molecular weight of 307.30 g/mol. Its IUPAC name is ethyl 4-(2,5-difluorobenzoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,5-difluorobenzoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID776925
Molecular FormulaC16H15F2NO3
Molecular Weight307.30 g/mol
Exact Mass307.10
IUPAC Nameethyl 4-(2,5-difluorobenzoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)c2cc(F)ccc2F)c1C
InChIInChI=1S/C16H15F2NO3/c1-4-22-16(21)14-8(2)13(9(3)19-14)15(20)11-7-10(17)5-6-12(11)18/h5-7,19H,4H2,1-3H3
InChIKeyFNSSFDGJXCBXJL-UHFFFAOYSA-N
XLogP3.32
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,5-difluorobenzoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-(2,5-difluorobenzoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 776925) is ethyl 4-(2,5-difluorobenzoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-(2,5-difluorobenzoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-(2,5-difluorobenzoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)c2cc(F)ccc2F)c1C.
What is the InChIKey of ethyl 4-(2,5-difluorobenzoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is FNSSFDGJXCBXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2NO3/c1-4-22-16(21)14-8(2)13(9(3)19-14)15(20)11-7-10(17)5-6-12(11)18/h5-7,19H,4H2,1-3H3.
What are the key properties of ethyl 4-(2,5-difluorobenzoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-(2,5-difluorobenzoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 307.30 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,5-difluorobenzoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 776925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).