(2E)-2-methyl-5,5-diphenyl-3-(1H-pyrrol-2-yl)penta-2,4-dienal

C22H19NO — CID 177463569

IUPAC(2E)-2-methyl-5,5-diphenyl-3-(1H-pyrrol-2-yl)penta-2,4-dienal
SMILESC/C(C=O)=C(/C=C(c1ccccc1)c1ccccc1)c1ccc[nH]1
InChIInChI=1S/C22H19NO/c1-17(16-24)20(22-13-8-14-23-22)15-21(18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-16,23H,1H3/b20-17+
InChIKeySMVFZTIVZUHYFQ-LVZFUZTISA-N
MW313.40 g/mol
LogP5.12
Rot. Bonds5

About (2E)-2-methyl-5,5-diphenyl-3-(1H-pyrrol-2-yl)penta-2,4-dienal

(2E)-2-methyl-5,5-diphenyl-3-(1H-pyrrol-2-yl)penta-2,4-dienal (PubChem CID 177463569) has the molecular formula C22H19NO and a molecular weight of 313.40 g/mol. Its IUPAC name is (2E)-2-methyl-5,5-diphenyl-3-(1H-pyrrol-2-yl)penta-2,4-dienal.

Molecular Properties

Compound Name(2E)-2-methyl-5,5-diphenyl-3-(1H-pyrrol-2-yl)penta-2,4-dienal
PubChem CID177463569
Molecular FormulaC22H19NO
Molecular Weight313.40 g/mol
Exact Mass313.15
IUPAC Name(2E)-2-methyl-5,5-diphenyl-3-(1H-pyrrol-2-yl)penta-2,4-dienal
SMILESC/C(C=O)=C(/C=C(c1ccccc1)c1ccccc1)c1ccc[nH]1
InChIInChI=1S/C22H19NO/c1-17(16-24)20(22-13-8-14-23-22)15-21(18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-16,23H,1H3/b20-17+
InChIKeySMVFZTIVZUHYFQ-LVZFUZTISA-N
XLogP5.12
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.40
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-methyl-5,5-diphenyl-3-(1H-pyrrol-2-yl)penta-2,4-dienal?
The IUPAC name of (2E)-2-methyl-5,5-diphenyl-3-(1H-pyrrol-2-yl)penta-2,4-dienal (CID 177463569) is (2E)-2-methyl-5,5-diphenyl-3-(1H-pyrrol-2-yl)penta-2,4-dienal.
What is the SMILES notation for (2E)-2-methyl-5,5-diphenyl-3-(1H-pyrrol-2-yl)penta-2,4-dienal?
The canonical SMILES for (2E)-2-methyl-5,5-diphenyl-3-(1H-pyrrol-2-yl)penta-2,4-dienal is C/C(C=O)=C(/C=C(c1ccccc1)c1ccccc1)c1ccc[nH]1.
What is the InChIKey of (2E)-2-methyl-5,5-diphenyl-3-(1H-pyrrol-2-yl)penta-2,4-dienal?
The InChIKey is SMVFZTIVZUHYFQ-LVZFUZTISA-N. The full InChI is InChI=1S/C22H19NO/c1-17(16-24)20(22-13-8-14-23-22)15-21(18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-16,23H,1H3/b20-17+.
What are the key properties of (2E)-2-methyl-5,5-diphenyl-3-(1H-pyrrol-2-yl)penta-2,4-dienal?
(2E)-2-methyl-5,5-diphenyl-3-(1H-pyrrol-2-yl)penta-2,4-dienal has a molecular weight of 313.40 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-methyl-5,5-diphenyl-3-(1H-pyrrol-2-yl)penta-2,4-dienal is sourced from PubChem (CID 177463569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).