ethyl 1-[(4-bromophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate

C14H14BrNO4 — CID 54737677

IUPACethyl 1-[(4-bromophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=O)N(Cc2ccc(Br)cc2)C1
InChIInChI=1S/C14H14BrNO4/c1-2-20-14(19)11-8-16(13(18)12(11)17)7-9-3-5-10(15)6-4-9/h3-6,17H,2,7-8H2,1H3
InChIKeyTXJZMRCYLQHSHU-UHFFFAOYSA-N
MW340.17 g/mol
LogP2.17
Rot. Bonds4

About ethyl 1-[(4-bromophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate

ethyl 1-[(4-bromophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 54737677) has the molecular formula C14H14BrNO4 and a molecular weight of 340.17 g/mol. Its IUPAC name is ethyl 1-[(4-bromophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-bromophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID54737677
Molecular FormulaC14H14BrNO4
Molecular Weight340.17 g/mol
Exact Mass339.01
IUPAC Nameethyl 1-[(4-bromophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=O)N(Cc2ccc(Br)cc2)C1
InChIInChI=1S/C14H14BrNO4/c1-2-20-14(19)11-8-16(13(18)12(11)17)7-9-3-5-10(15)6-4-9/h3-6,17H,2,7-8H2,1H3
InChIKeyTXJZMRCYLQHSHU-UHFFFAOYSA-N
XLogP2.17
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.17
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-bromophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[(4-bromophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate (CID 54737677) is ethyl 1-[(4-bromophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[(4-bromophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[(4-bromophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate is CCOC(=O)C1=C(O)C(=O)N(Cc2ccc(Br)cc2)C1.
What is the InChIKey of ethyl 1-[(4-bromophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is TXJZMRCYLQHSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO4/c1-2-20-14(19)11-8-16(13(18)12(11)17)7-9-3-5-10(15)6-4-9/h3-6,17H,2,7-8H2,1H3.
What are the key properties of ethyl 1-[(4-bromophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate?
ethyl 1-[(4-bromophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 340.17 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-bromophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 54737677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).