ethyl 3,5-dibromo-4-(3-fluoro-4-methoxyphenyl)-1H-pyrrole-2-carboxylate

C14H12Br2FNO3 — CID 73356966

IUPACethyl 3,5-dibromo-4-(3-fluoro-4-methoxyphenyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(Br)c(-c2ccc(OC)c(F)c2)c1Br
InChIInChI=1S/C14H12Br2FNO3/c1-3-21-14(19)12-11(15)10(13(16)18-12)7-4-5-9(20-2)8(17)6-7/h4-6,18H,3H2,1-2H3
InChIKeyCQHPHFZGLDFIFD-UHFFFAOYSA-N
MW421.06 g/mol
LogP4.53
Rot. Bonds4

About ethyl 3,5-dibromo-4-(3-fluoro-4-methoxyphenyl)-1H-pyrrole-2-carboxylate

ethyl 3,5-dibromo-4-(3-fluoro-4-methoxyphenyl)-1H-pyrrole-2-carboxylate (PubChem CID 73356966) has the molecular formula C14H12Br2FNO3 and a molecular weight of 421.06 g/mol. Its IUPAC name is ethyl 3,5-dibromo-4-(3-fluoro-4-methoxyphenyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dibromo-4-(3-fluoro-4-methoxyphenyl)-1H-pyrrole-2-carboxylate
PubChem CID73356966
Molecular FormulaC14H12Br2FNO3
Molecular Weight421.06 g/mol
Exact Mass418.92
IUPAC Nameethyl 3,5-dibromo-4-(3-fluoro-4-methoxyphenyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(Br)c(-c2ccc(OC)c(F)c2)c1Br
InChIInChI=1S/C14H12Br2FNO3/c1-3-21-14(19)12-11(15)10(13(16)18-12)7-4-5-9(20-2)8(17)6-7/h4-6,18H,3H2,1-2H3
InChIKeyCQHPHFZGLDFIFD-UHFFFAOYSA-N
XLogP4.53
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.06
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dibromo-4-(3-fluoro-4-methoxyphenyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3,5-dibromo-4-(3-fluoro-4-methoxyphenyl)-1H-pyrrole-2-carboxylate (CID 73356966) is ethyl 3,5-dibromo-4-(3-fluoro-4-methoxyphenyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3,5-dibromo-4-(3-fluoro-4-methoxyphenyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3,5-dibromo-4-(3-fluoro-4-methoxyphenyl)-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(Br)c(-c2ccc(OC)c(F)c2)c1Br.
What is the InChIKey of ethyl 3,5-dibromo-4-(3-fluoro-4-methoxyphenyl)-1H-pyrrole-2-carboxylate?
The InChIKey is CQHPHFZGLDFIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2FNO3/c1-3-21-14(19)12-11(15)10(13(16)18-12)7-4-5-9(20-2)8(17)6-7/h4-6,18H,3H2,1-2H3.
What are the key properties of ethyl 3,5-dibromo-4-(3-fluoro-4-methoxyphenyl)-1H-pyrrole-2-carboxylate?
ethyl 3,5-dibromo-4-(3-fluoro-4-methoxyphenyl)-1H-pyrrole-2-carboxylate has a molecular weight of 421.06 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dibromo-4-(3-fluoro-4-methoxyphenyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 73356966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).