5-[2,4,6-tri(propan-2-yl)phenyl]-1H-pyrrole-2-carbaldehyde

C20H27NO — CID 139200606

IUPAC5-[2,4,6-tri(propan-2-yl)phenyl]-1H-pyrrole-2-carbaldehyde
SMILESCC(C)c1cc(C(C)C)c(-c2ccc(C=O)[nH]2)c(C(C)C)c1
InChIInChI=1S/C20H27NO/c1-12(2)15-9-17(13(3)4)20(18(10-15)14(5)6)19-8-7-16(11-22)21-19/h7-14,21H,1-6H3
InChIKeyAOCNHCYLUJLRPP-UHFFFAOYSA-N
MW297.44 g/mol
LogP5.86
Rot. Bonds5

About 5-[2,4,6-tri(propan-2-yl)phenyl]-1H-pyrrole-2-carbaldehyde

5-[2,4,6-tri(propan-2-yl)phenyl]-1H-pyrrole-2-carbaldehyde (PubChem CID 139200606) has the molecular formula C20H27NO and a molecular weight of 297.44 g/mol. Its IUPAC name is 5-[2,4,6-tri(propan-2-yl)phenyl]-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name5-[2,4,6-tri(propan-2-yl)phenyl]-1H-pyrrole-2-carbaldehyde
PubChem CID139200606
Molecular FormulaC20H27NO
Molecular Weight297.44 g/mol
Exact Mass297.21
IUPAC Name5-[2,4,6-tri(propan-2-yl)phenyl]-1H-pyrrole-2-carbaldehyde
SMILESCC(C)c1cc(C(C)C)c(-c2ccc(C=O)[nH]2)c(C(C)C)c1
InChIInChI=1S/C20H27NO/c1-12(2)15-9-17(13(3)4)20(18(10-15)14(5)6)19-8-7-16(11-22)21-19/h7-14,21H,1-6H3
InChIKeyAOCNHCYLUJLRPP-UHFFFAOYSA-N
XLogP5.86
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.44
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-[2,4,6-tri(propan-2-yl)phenyl]-1H-pyrrole-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2,4,6-tri(propan-2-yl)phenyl]-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 5-[2,4,6-tri(propan-2-yl)phenyl]-1H-pyrrole-2-carbaldehyde (CID 139200606) is 5-[2,4,6-tri(propan-2-yl)phenyl]-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 5-[2,4,6-tri(propan-2-yl)phenyl]-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 5-[2,4,6-tri(propan-2-yl)phenyl]-1H-pyrrole-2-carbaldehyde is CC(C)c1cc(C(C)C)c(-c2ccc(C=O)[nH]2)c(C(C)C)c1.
What is the InChIKey of 5-[2,4,6-tri(propan-2-yl)phenyl]-1H-pyrrole-2-carbaldehyde?
The InChIKey is AOCNHCYLUJLRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO/c1-12(2)15-9-17(13(3)4)20(18(10-15)14(5)6)19-8-7-16(11-22)21-19/h7-14,21H,1-6H3.
What are the key properties of 5-[2,4,6-tri(propan-2-yl)phenyl]-1H-pyrrole-2-carbaldehyde?
5-[2,4,6-tri(propan-2-yl)phenyl]-1H-pyrrole-2-carbaldehyde has a molecular weight of 297.44 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,4,6-tri(propan-2-yl)phenyl]-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 139200606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).