1-benzyl-5-(2-phenylethyl)pyrrole-2-carbaldehyde

C20H19NO — CID 100793435

IUPAC1-benzyl-5-(2-phenylethyl)pyrrole-2-carbaldehyde
SMILESO=Cc1ccc(CCc2ccccc2)n1Cc1ccccc1
InChIInChI=1S/C20H19NO/c22-16-20-14-13-19(12-11-17-7-3-1-4-8-17)21(20)15-18-9-5-2-6-10-18/h1-10,13-14,16H,11-12,15H2
InChIKeyVELKFLIEOIUTOJ-UHFFFAOYSA-N
MW289.38 g/mol
LogP4.13
Rot. Bonds6

About 1-benzyl-5-(2-phenylethyl)pyrrole-2-carbaldehyde

1-benzyl-5-(2-phenylethyl)pyrrole-2-carbaldehyde (PubChem CID 100793435) has the molecular formula C20H19NO and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-benzyl-5-(2-phenylethyl)pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-benzyl-5-(2-phenylethyl)pyrrole-2-carbaldehyde
PubChem CID100793435
Molecular FormulaC20H19NO
Molecular Weight289.38 g/mol
Exact Mass289.15
IUPAC Name1-benzyl-5-(2-phenylethyl)pyrrole-2-carbaldehyde
SMILESO=Cc1ccc(CCc2ccccc2)n1Cc1ccccc1
InChIInChI=1S/C20H19NO/c22-16-20-14-13-19(12-11-17-7-3-1-4-8-17)21(20)15-18-9-5-2-6-10-18/h1-10,13-14,16H,11-12,15H2
InChIKeyVELKFLIEOIUTOJ-UHFFFAOYSA-N
XLogP4.13
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_N(1)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-5-chloropyrrole-2-carbaldehyde
CID 14686207
1-[(2R)-butan-2-yl]-5-(2-phenylethyl)pyrrole-2-carbaldehyde
CID 100793384
[1-[(4-chlorophenyl)methyl]-5-(2-phenylethyl)pyrrol-2-yl]methanol
CID 100793458
1,2,5-tribenzylpyrrole
CID 15072584
5-ethyl-1-[(2-phenylphenyl)methyl]pyrrole-2-carbaldehyde
CID 59170383
benzene;2-phenylethylbenzene
CID 18982764
2-methyl-1,5-bis(2-phenylethyl)pyrrole
CID 102088618
5-(2-phenylethyl)-1-prop-2-enylpyrrole-2-carboxylic acid
CID 100793430
methyl (E)-3-(1-benzyl-5-ethylpyrrol-2-yl)prop-2-enoate
CID 59170459
hafnium;2-phenylethylbenzene
CID 173109801
1-benzyl-3,5-dimethylpyrrole-2-carbaldehyde
CID 20620924
5-(2-phenylethyl)-1-prop-2-enylpyrrole-2-carbonitrile
CID 100793428

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(2-phenylethyl)pyrrole-2-carbaldehyde?
The IUPAC name of 1-benzyl-5-(2-phenylethyl)pyrrole-2-carbaldehyde (CID 100793435) is 1-benzyl-5-(2-phenylethyl)pyrrole-2-carbaldehyde.
What is the SMILES notation for 1-benzyl-5-(2-phenylethyl)pyrrole-2-carbaldehyde?
The canonical SMILES for 1-benzyl-5-(2-phenylethyl)pyrrole-2-carbaldehyde is O=Cc1ccc(CCc2ccccc2)n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-(2-phenylethyl)pyrrole-2-carbaldehyde?
The InChIKey is VELKFLIEOIUTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO/c22-16-20-14-13-19(12-11-17-7-3-1-4-8-17)21(20)15-18-9-5-2-6-10-18/h1-10,13-14,16H,11-12,15H2.
What are the key properties of 1-benzyl-5-(2-phenylethyl)pyrrole-2-carbaldehyde?
1-benzyl-5-(2-phenylethyl)pyrrole-2-carbaldehyde has a molecular weight of 289.38 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(2-phenylethyl)pyrrole-2-carbaldehyde is sourced from PubChem (CID 100793435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).