tert-butyl 2-[(5E)-5-[(5-methyl-1H-pyrrol-2-yl)methylidene]-4-phenylmethoxypyrrol-2-yl]pyrrole-1-carboxylate

C26H27N3O3 — CID 10950036

IUPACtert-butyl 2-[(5E)-5-[(5-methyl-1H-pyrrol-2-yl)methylidene]-4-phenylmethoxypyrrol-2-yl]pyrrole-1-carboxylate
SMILESCc1ccc(/C=C2/N=C(c3cccn3C(=O)OC(C)(C)C)C=C2OCc2ccccc2)[nH]1
InChIInChI=1S/C26H27N3O3/c1-18-12-13-20(27-18)15-22-24(31-17-19-9-6-5-7-10-19)16-21(28-22)23-11-8-14-29(23)25(30)32-26(2,3)4/h5-16,27H,17H2,1-4H3/b22-15+
InChIKeyIFRFOGQREOTKAT-PXLXIMEGSA-N
MW429.52 g/mol
LogP5.85
Rot. Bonds5

About tert-butyl 2-[(5E)-5-[(5-methyl-1H-pyrrol-2-yl)methylidene]-4-phenylmethoxypyrrol-2-yl]pyrrole-1-carboxylate

tert-butyl 2-[(5E)-5-[(5-methyl-1H-pyrrol-2-yl)methylidene]-4-phenylmethoxypyrrol-2-yl]pyrrole-1-carboxylate (PubChem CID 10950036) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is tert-butyl 2-[(5E)-5-[(5-methyl-1H-pyrrol-2-yl)methylidene]-4-phenylmethoxypyrrol-2-yl]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(5E)-5-[(5-methyl-1H-pyrrol-2-yl)methylidene]-4-phenylmethoxypyrrol-2-yl]pyrrole-1-carboxylate
PubChem CID10950036
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Nametert-butyl 2-[(5E)-5-[(5-methyl-1H-pyrrol-2-yl)methylidene]-4-phenylmethoxypyrrol-2-yl]pyrrole-1-carboxylate
SMILESCc1ccc(/C=C2/N=C(c3cccn3C(=O)OC(C)(C)C)C=C2OCc2ccccc2)[nH]1
InChIInChI=1S/C26H27N3O3/c1-18-12-13-20(27-18)15-22-24(31-17-19-9-6-5-7-10-19)16-21(28-22)23-11-8-14-29(23)25(30)32-26(2,3)4/h5-16,27H,17H2,1-4H3/b22-15+
InChIKeyIFRFOGQREOTKAT-PXLXIMEGSA-N
XLogP5.85
TPSA68.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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tert-butyl 2-benzoylpyrrole-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(5E)-5-[(5-methyl-1H-pyrrol-2-yl)methylidene]-4-phenylmethoxypyrrol-2-yl]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-[(5E)-5-[(5-methyl-1H-pyrrol-2-yl)methylidene]-4-phenylmethoxypyrrol-2-yl]pyrrole-1-carboxylate (CID 10950036) is tert-butyl 2-[(5E)-5-[(5-methyl-1H-pyrrol-2-yl)methylidene]-4-phenylmethoxypyrrol-2-yl]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(5E)-5-[(5-methyl-1H-pyrrol-2-yl)methylidene]-4-phenylmethoxypyrrol-2-yl]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(5E)-5-[(5-methyl-1H-pyrrol-2-yl)methylidene]-4-phenylmethoxypyrrol-2-yl]pyrrole-1-carboxylate is Cc1ccc(/C=C2/N=C(c3cccn3C(=O)OC(C)(C)C)C=C2OCc2ccccc2)[nH]1.
What is the InChIKey of tert-butyl 2-[(5E)-5-[(5-methyl-1H-pyrrol-2-yl)methylidene]-4-phenylmethoxypyrrol-2-yl]pyrrole-1-carboxylate?
The InChIKey is IFRFOGQREOTKAT-PXLXIMEGSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-18-12-13-20(27-18)15-22-24(31-17-19-9-6-5-7-10-19)16-21(28-22)23-11-8-14-29(23)25(30)32-26(2,3)4/h5-16,27H,17H2,1-4H3/b22-15+.
What are the key properties of tert-butyl 2-[(5E)-5-[(5-methyl-1H-pyrrol-2-yl)methylidene]-4-phenylmethoxypyrrol-2-yl]pyrrole-1-carboxylate?
tert-butyl 2-[(5E)-5-[(5-methyl-1H-pyrrol-2-yl)methylidene]-4-phenylmethoxypyrrol-2-yl]pyrrole-1-carboxylate has a molecular weight of 429.52 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(5E)-5-[(5-methyl-1H-pyrrol-2-yl)methylidene]-4-phenylmethoxypyrrol-2-yl]pyrrole-1-carboxylate is sourced from PubChem (CID 10950036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).