2-[(2-hydroxyphenyl)methyl]-3-penta-1,3-dienyl-5-phenyl-3H-1,2-oxazole-4-carbaldehyde

C22H21NO3 — CID 141264738

IUPAC2-[(2-hydroxyphenyl)methyl]-3-penta-1,3-dienyl-5-phenyl-3H-1,2-oxazole-4-carbaldehyde
SMILESCC=CC=CC1C(C=O)=C(c2ccccc2)ON1Cc1ccccc1O
InChIInChI=1S/C22H21NO3/c1-2-3-5-13-20-19(16-24)22(17-10-6-4-7-11-17)26-23(20)15-18-12-8-9-14-21(18)25/h2-14,16,20,25H,15H2,1H3
InChIKeyYXGJQKIMPWLHNY-UHFFFAOYSA-N
MW347.41 g/mol
LogP4.25
Rot. Bonds6

About 2-[(2-hydroxyphenyl)methyl]-3-penta-1,3-dienyl-5-phenyl-3H-1,2-oxazole-4-carbaldehyde

2-[(2-hydroxyphenyl)methyl]-3-penta-1,3-dienyl-5-phenyl-3H-1,2-oxazole-4-carbaldehyde (PubChem CID 141264738) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is 2-[(2-hydroxyphenyl)methyl]-3-penta-1,3-dienyl-5-phenyl-3H-1,2-oxazole-4-carbaldehyde.

Molecular Properties

Compound Name2-[(2-hydroxyphenyl)methyl]-3-penta-1,3-dienyl-5-phenyl-3H-1,2-oxazole-4-carbaldehyde
PubChem CID141264738
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Name2-[(2-hydroxyphenyl)methyl]-3-penta-1,3-dienyl-5-phenyl-3H-1,2-oxazole-4-carbaldehyde
SMILESCC=CC=CC1C(C=O)=C(c2ccccc2)ON1Cc1ccccc1O
InChIInChI=1S/C22H21NO3/c1-2-3-5-13-20-19(16-24)22(17-10-6-4-7-11-17)26-23(20)15-18-12-8-9-14-21(18)25/h2-14,16,20,25H,15H2,1H3
InChIKeyYXGJQKIMPWLHNY-UHFFFAOYSA-N
XLogP4.25
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxyphenyl)methyl]-3-penta-1,3-dienyl-5-phenyl-3H-1,2-oxazole-4-carbaldehyde?
The IUPAC name of 2-[(2-hydroxyphenyl)methyl]-3-penta-1,3-dienyl-5-phenyl-3H-1,2-oxazole-4-carbaldehyde (CID 141264738) is 2-[(2-hydroxyphenyl)methyl]-3-penta-1,3-dienyl-5-phenyl-3H-1,2-oxazole-4-carbaldehyde.
What is the SMILES notation for 2-[(2-hydroxyphenyl)methyl]-3-penta-1,3-dienyl-5-phenyl-3H-1,2-oxazole-4-carbaldehyde?
The canonical SMILES for 2-[(2-hydroxyphenyl)methyl]-3-penta-1,3-dienyl-5-phenyl-3H-1,2-oxazole-4-carbaldehyde is CC=CC=CC1C(C=O)=C(c2ccccc2)ON1Cc1ccccc1O.
What is the InChIKey of 2-[(2-hydroxyphenyl)methyl]-3-penta-1,3-dienyl-5-phenyl-3H-1,2-oxazole-4-carbaldehyde?
The InChIKey is YXGJQKIMPWLHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3/c1-2-3-5-13-20-19(16-24)22(17-10-6-4-7-11-17)26-23(20)15-18-12-8-9-14-21(18)25/h2-14,16,20,25H,15H2,1H3.
What are the key properties of 2-[(2-hydroxyphenyl)methyl]-3-penta-1,3-dienyl-5-phenyl-3H-1,2-oxazole-4-carbaldehyde?
2-[(2-hydroxyphenyl)methyl]-3-penta-1,3-dienyl-5-phenyl-3H-1,2-oxazole-4-carbaldehyde has a molecular weight of 347.41 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxyphenyl)methyl]-3-penta-1,3-dienyl-5-phenyl-3H-1,2-oxazole-4-carbaldehyde is sourced from PubChem (CID 141264738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).