tert-butyl 4-bromo-5-[(E)-(4,4-dimethyl-5-oxooxolan-2-ylidene)-(4-methylphenyl)methyl]-1H-pyrrole-2-carboxylate

C23H26BrNO4 — CID 132530231

IUPACtert-butyl 4-bromo-5-[(E)-(4,4-dimethyl-5-oxooxolan-2-ylidene)-(4-methylphenyl)methyl]-1H-pyrrole-2-carboxylate
SMILESCc1ccc(/C(=C2/CC(C)(C)C(=O)O2)c2[nH]c(C(=O)OC(C)(C)C)cc2Br)cc1
InChIInChI=1S/C23H26BrNO4/c1-13-7-9-14(10-8-13)18(17-12-23(5,6)21(27)28-17)19-15(24)11-16(25-19)20(26)29-22(2,3)4/h7-11,25H,12H2,1-6H3/b18-17+
InChIKeyPLPGHQFOHXXMRE-ISLYRVAYSA-N
MW460.37 g/mol
LogP5.77
Rot. Bonds3

About tert-butyl 4-bromo-5-[(E)-(4,4-dimethyl-5-oxooxolan-2-ylidene)-(4-methylphenyl)methyl]-1H-pyrrole-2-carboxylate

tert-butyl 4-bromo-5-[(E)-(4,4-dimethyl-5-oxooxolan-2-ylidene)-(4-methylphenyl)methyl]-1H-pyrrole-2-carboxylate (PubChem CID 132530231) has the molecular formula C23H26BrNO4 and a molecular weight of 460.37 g/mol. Its IUPAC name is tert-butyl 4-bromo-5-[(E)-(4,4-dimethyl-5-oxooxolan-2-ylidene)-(4-methylphenyl)methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-bromo-5-[(E)-(4,4-dimethyl-5-oxooxolan-2-ylidene)-(4-methylphenyl)methyl]-1H-pyrrole-2-carboxylate
PubChem CID132530231
Molecular FormulaC23H26BrNO4
Molecular Weight460.37 g/mol
Exact Mass459.10
IUPAC Nametert-butyl 4-bromo-5-[(E)-(4,4-dimethyl-5-oxooxolan-2-ylidene)-(4-methylphenyl)methyl]-1H-pyrrole-2-carboxylate
SMILESCc1ccc(/C(=C2/CC(C)(C)C(=O)O2)c2[nH]c(C(=O)OC(C)(C)C)cc2Br)cc1
InChIInChI=1S/C23H26BrNO4/c1-13-7-9-14(10-8-13)18(17-12-23(5,6)21(27)28-17)19-15(24)11-16(25-19)20(26)29-22(2,3)4/h7-11,25H,12H2,1-6H3/b18-17+
InChIKeyPLPGHQFOHXXMRE-ISLYRVAYSA-N
XLogP5.77
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.37
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-bromo-5-[(E)-(4,4-dimethyl-5-oxooxolan-2-ylidene)-(4-methylphenyl)methyl]-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

Methyl 5-phenyl-1H-pyrrole-2-carboxylate
CID 11217902
ethyl 3,5-dimethyl-4-[(4-propan-2-ylphenyl)methyl]-1H-pyrrole-2-carboxylate
CID 156019729
ethyl 3,5-diphenyl-1H-pyrrole-2-carboxylate
CID 291770
ethyl 3,5-dibromo-4-(4-methylphenyl)-1H-pyrrole-2-carboxylate
CID 44452583
tert-butyl 4-bromo-1H-indole-2-carboxylate
CID 68857000
tert-butyl 5-bromo-1H-indole-2-carboxylate
CID 70108914
Ethyl 4-fluoro-5-phenyl-1H-pyrrole-2-carboxylate
CID 14934189
methyl 5-(3-fluorophenyl)-1H-pyrrole-2-carboxylate
CID 101450824
1H-Pyrrole-2-carboxylic acid, 5-(4-fluorophenyl)-, ethyl ester
CID 10036957
methyl 5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 101450825
Benzyl 4,5-dimethyl-1h-pyrrole-2-carboxylate
CID 15747154
Ethyl 3-(4-bromophenyl)-4,5,6,7-tetrahydro-1h-indole-2-carboxylate
CID 129756223

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-bromo-5-[(E)-(4,4-dimethyl-5-oxooxolan-2-ylidene)-(4-methylphenyl)methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of tert-butyl 4-bromo-5-[(E)-(4,4-dimethyl-5-oxooxolan-2-ylidene)-(4-methylphenyl)methyl]-1H-pyrrole-2-carboxylate (CID 132530231) is tert-butyl 4-bromo-5-[(E)-(4,4-dimethyl-5-oxooxolan-2-ylidene)-(4-methylphenyl)methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 4-bromo-5-[(E)-(4,4-dimethyl-5-oxooxolan-2-ylidene)-(4-methylphenyl)methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 4-bromo-5-[(E)-(4,4-dimethyl-5-oxooxolan-2-ylidene)-(4-methylphenyl)methyl]-1H-pyrrole-2-carboxylate is Cc1ccc(/C(=C2/CC(C)(C)C(=O)O2)c2[nH]c(C(=O)OC(C)(C)C)cc2Br)cc1.
What is the InChIKey of tert-butyl 4-bromo-5-[(E)-(4,4-dimethyl-5-oxooxolan-2-ylidene)-(4-methylphenyl)methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is PLPGHQFOHXXMRE-ISLYRVAYSA-N. The full InChI is InChI=1S/C23H26BrNO4/c1-13-7-9-14(10-8-13)18(17-12-23(5,6)21(27)28-17)19-15(24)11-16(25-19)20(26)29-22(2,3)4/h7-11,25H,12H2,1-6H3/b18-17+.
What are the key properties of tert-butyl 4-bromo-5-[(E)-(4,4-dimethyl-5-oxooxolan-2-ylidene)-(4-methylphenyl)methyl]-1H-pyrrole-2-carboxylate?
tert-butyl 4-bromo-5-[(E)-(4,4-dimethyl-5-oxooxolan-2-ylidene)-(4-methylphenyl)methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 460.37 g/mol, XLogP of 5.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-bromo-5-[(E)-(4,4-dimethyl-5-oxooxolan-2-ylidene)-(4-methylphenyl)methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 132530231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).