tert-butyl 2-(2,4-difluorophenyl)-4-formyl-3-methoxypyrrole-1-carboxylate

C17H17F2NO4 — CID 162519687

IUPACtert-butyl 2-(2,4-difluorophenyl)-4-formyl-3-methoxypyrrole-1-carboxylate
SMILESCOc1c(C=O)cn(C(=O)OC(C)(C)C)c1-c1ccc(F)cc1F
InChIInChI=1S/C17H17F2NO4/c1-17(2,3)24-16(22)20-8-10(9-21)15(23-4)14(20)12-6-5-11(18)7-13(12)19/h5-9H,1-4H3
InChIKeyUEKUJEAHKDOACM-UHFFFAOYSA-N
MW337.32 g/mol
LogP4.04
Rot. Bonds3

About tert-butyl 2-(2,4-difluorophenyl)-4-formyl-3-methoxypyrrole-1-carboxylate

tert-butyl 2-(2,4-difluorophenyl)-4-formyl-3-methoxypyrrole-1-carboxylate (PubChem CID 162519687) has the molecular formula C17H17F2NO4 and a molecular weight of 337.32 g/mol. Its IUPAC name is tert-butyl 2-(2,4-difluorophenyl)-4-formyl-3-methoxypyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2,4-difluorophenyl)-4-formyl-3-methoxypyrrole-1-carboxylate
PubChem CID162519687
Molecular FormulaC17H17F2NO4
Molecular Weight337.32 g/mol
Exact Mass337.11
IUPAC Nametert-butyl 2-(2,4-difluorophenyl)-4-formyl-3-methoxypyrrole-1-carboxylate
SMILESCOc1c(C=O)cn(C(=O)OC(C)(C)C)c1-c1ccc(F)cc1F
InChIInChI=1S/C17H17F2NO4/c1-17(2,3)24-16(22)20-8-10(9-21)15(23-4)14(20)12-6-5-11(18)7-13(12)19/h5-9H,1-4H3
InChIKeyUEKUJEAHKDOACM-UHFFFAOYSA-N
XLogP4.04
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.32
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 2-O-methyl 4-(2,4-difluorophenyl)pyrrole-1,2-dicarboxylate
CID 129314568
tert-butyl 3-formylindole-1-carboxylate
CID 2764519
5-(2,4-difluorophenyl)-4-methoxy-1-pyridin-3-ylsulfonylpyrrole-3-carbaldehyde
CID 164883824
5-(2,4-difluorophenyl)-4-methoxy-1H-pyrrole-3-carbaldehyde
CID 162519676
tert-butyl 6-fluoro-3-methylindole-1-carboxylate
CID 45103063
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
3-fluoro-5-formyl-4-methoxybenzoyl chloride
CID 163229934
tert-butyl 6-fluoro-3-[methoxy(methyl)carbamoyl]indole-1-carboxylate
CID 155213730
tert-butyl 5-(2,4-difluorobenzoyl)-2-methyl-4-oxopyridine-1-carboxylate
CID 156632011
5-(2,4-difluorophenyl)-1-methylpyrazole-4-carbaldehyde
CID 83822737
tert-butyl 3-formyl-5-(1,2,4-triazol-4-yl)pyrrolo[2,3-c]pyridine-1-carboxylate
CID 18975311
1-(3-fluorophenyl)sulfonyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrole-3-carbaldehyde
CID 135353595

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2,4-difluorophenyl)-4-formyl-3-methoxypyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-(2,4-difluorophenyl)-4-formyl-3-methoxypyrrole-1-carboxylate (CID 162519687) is tert-butyl 2-(2,4-difluorophenyl)-4-formyl-3-methoxypyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(2,4-difluorophenyl)-4-formyl-3-methoxypyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-(2,4-difluorophenyl)-4-formyl-3-methoxypyrrole-1-carboxylate is COc1c(C=O)cn(C(=O)OC(C)(C)C)c1-c1ccc(F)cc1F.
What is the InChIKey of tert-butyl 2-(2,4-difluorophenyl)-4-formyl-3-methoxypyrrole-1-carboxylate?
The InChIKey is UEKUJEAHKDOACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2NO4/c1-17(2,3)24-16(22)20-8-10(9-21)15(23-4)14(20)12-6-5-11(18)7-13(12)19/h5-9H,1-4H3.
What are the key properties of tert-butyl 2-(2,4-difluorophenyl)-4-formyl-3-methoxypyrrole-1-carboxylate?
tert-butyl 2-(2,4-difluorophenyl)-4-formyl-3-methoxypyrrole-1-carboxylate has a molecular weight of 337.32 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2,4-difluorophenyl)-4-formyl-3-methoxypyrrole-1-carboxylate is sourced from PubChem (CID 162519687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).