ethyl 4-bromo-5-(4-fluorophenyl)-2-propan-2-yl-1H-pyrrole-3-carboxylate

C16H17BrFNO2 — CID 134952432

IUPACethyl 4-bromo-5-(4-fluorophenyl)-2-propan-2-yl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C(C)C)[nH]c(-c2ccc(F)cc2)c1Br
InChIInChI=1S/C16H17BrFNO2/c1-4-21-16(20)12-13(17)15(19-14(12)9(2)3)10-5-7-11(18)8-6-10/h5-9,19H,4H2,1-3H3
InChIKeyNZOWDPGOPCGXCG-UHFFFAOYSA-N
MW354.22 g/mol
LogP4.88
Rot. Bonds4

About ethyl 4-bromo-5-(4-fluorophenyl)-2-propan-2-yl-1H-pyrrole-3-carboxylate

ethyl 4-bromo-5-(4-fluorophenyl)-2-propan-2-yl-1H-pyrrole-3-carboxylate (PubChem CID 134952432) has the molecular formula C16H17BrFNO2 and a molecular weight of 354.22 g/mol. Its IUPAC name is ethyl 4-bromo-5-(4-fluorophenyl)-2-propan-2-yl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-bromo-5-(4-fluorophenyl)-2-propan-2-yl-1H-pyrrole-3-carboxylate
PubChem CID134952432
Molecular FormulaC16H17BrFNO2
Molecular Weight354.22 g/mol
Exact Mass353.04
IUPAC Nameethyl 4-bromo-5-(4-fluorophenyl)-2-propan-2-yl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C(C)C)[nH]c(-c2ccc(F)cc2)c1Br
InChIInChI=1S/C16H17BrFNO2/c1-4-21-16(20)12-13(17)15(19-14(12)9(2)3)10-5-7-11(18)8-6-10/h5-9,19H,4H2,1-3H3
InChIKeyNZOWDPGOPCGXCG-UHFFFAOYSA-N
XLogP4.88
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.22
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylthiophene-3-carboxylate
CID 10499269
ethyl 4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidine-5-carboxylate
CID 19784633
ethyl 6-(4-fluorophenyl)-2-hydroxy-3,4-diphenylbenzoate
CID 132550879
ethyl 4-(4-fluorophenyl)-2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate
CID 10687624
ethyl 2-(4-bromophenyl)-4-methyl-1H-pyrrole-3-carboxylate
CID 53254198
ethyl 2,4,5-tribromo-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylate
CID 58985823
ethyl 2-chloro-4-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylate
CID 163743025
ethyl 5-ethyl-3-fluoro-2-(4-fluorophenyl)-6-hydroxy-4-methylbenzoate
CID 24786852
ethyl 4-fluoro-2,6-diiodobenzoate
CID 131074372
ethyl 2-(4-fluorophenyl)-5,7-dimethyl-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylate
CID 54289817
ethyl 2-(diethylamino)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidine-5-carboxylate
CID 11530572
ethyl 4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxylate
CID 71308089

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-5-(4-fluorophenyl)-2-propan-2-yl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-bromo-5-(4-fluorophenyl)-2-propan-2-yl-1H-pyrrole-3-carboxylate (CID 134952432) is ethyl 4-bromo-5-(4-fluorophenyl)-2-propan-2-yl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-bromo-5-(4-fluorophenyl)-2-propan-2-yl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-bromo-5-(4-fluorophenyl)-2-propan-2-yl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C(C)C)[nH]c(-c2ccc(F)cc2)c1Br.
What is the InChIKey of ethyl 4-bromo-5-(4-fluorophenyl)-2-propan-2-yl-1H-pyrrole-3-carboxylate?
The InChIKey is NZOWDPGOPCGXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO2/c1-4-21-16(20)12-13(17)15(19-14(12)9(2)3)10-5-7-11(18)8-6-10/h5-9,19H,4H2,1-3H3.
What are the key properties of ethyl 4-bromo-5-(4-fluorophenyl)-2-propan-2-yl-1H-pyrrole-3-carboxylate?
ethyl 4-bromo-5-(4-fluorophenyl)-2-propan-2-yl-1H-pyrrole-3-carboxylate has a molecular weight of 354.22 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-5-(4-fluorophenyl)-2-propan-2-yl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 134952432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).