3-benzyl-5-hydroxy-2H-1,3-benzoxazole-2-carbaldehyde

C15H13NO3 — CID 174921328

IUPAC3-benzyl-5-hydroxy-2H-1,3-benzoxazole-2-carbaldehyde
SMILESO=CC1Oc2ccc(O)cc2N1Cc1ccccc1
InChIInChI=1S/C15H13NO3/c17-10-15-16(9-11-4-2-1-3-5-11)13-8-12(18)6-7-14(13)19-15/h1-8,10,15,18H,9H2
InChIKeyJJNDTOCIBCZZLG-UHFFFAOYSA-N
MW255.27 g/mol
LogP2.32
Rot. Bonds3

About 3-benzyl-5-hydroxy-2H-1,3-benzoxazole-2-carbaldehyde

3-benzyl-5-hydroxy-2H-1,3-benzoxazole-2-carbaldehyde (PubChem CID 174921328) has the molecular formula C15H13NO3 and a molecular weight of 255.27 g/mol. Its IUPAC name is 3-benzyl-5-hydroxy-2H-1,3-benzoxazole-2-carbaldehyde.

Molecular Properties

Compound Name3-benzyl-5-hydroxy-2H-1,3-benzoxazole-2-carbaldehyde
PubChem CID174921328
Molecular FormulaC15H13NO3
Molecular Weight255.27 g/mol
Exact Mass255.09
IUPAC Name3-benzyl-5-hydroxy-2H-1,3-benzoxazole-2-carbaldehyde
SMILESO=CC1Oc2ccc(O)cc2N1Cc1ccccc1
InChIInChI=1S/C15H13NO3/c17-10-15-16(9-11-4-2-1-3-5-11)13-8-12(18)6-7-14(13)19-15/h1-8,10,15,18H,9H2
InChIKeyJJNDTOCIBCZZLG-UHFFFAOYSA-N
XLogP2.32
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorobutyl)-2H-1,3-benzoxazole-2-carbaldehyde
CID 174473058
7-amino-4-benzyl-2,3-dihydro-1,4-benzoxazine-3-carbaldehyde
CID 174562402
(2S)-1-benzyl-2,3-dihydroindole-2-carbaldehyde
CID 59912246
N-benzyl-2-(4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazin-3-yl)acetamide
CID 53034093
3-[(2-methyloxiran-2-yl)methyl]-2H-1,3-benzoxazole-2-carbaldehyde
CID 174487885
(4R,5R)-3-benzyl-4-(hydroxymethyl)-5-methyl-1,3-oxazolidin-2-one
CID 146267205
4-benzyl-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 82057901
(3E)-1-benzyl-3-ethylidene-4-fluoroazetidin-2-one
CID 10081669
(1-benzyl-5-hydroxy-2-propan-2-yl-2,3-dihydroindol-3-yl)-phenylmethanone
CID 70312387
1-(azepan-1-yl)-2-[(3S)-4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazin-3-yl]ethanone
CID 95055929
(4R,5S)-3-benzyl-5-(2-chlorophenyl)-4-hydroxy-1,3-oxazolidin-2-one
CID 68641056
4-benzyl-6-(hydroxyamino)-2,3-dihydro-1,4-benzoxazine-3-carboxamide
CID 156828070

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-hydroxy-2H-1,3-benzoxazole-2-carbaldehyde?
The IUPAC name of 3-benzyl-5-hydroxy-2H-1,3-benzoxazole-2-carbaldehyde (CID 174921328) is 3-benzyl-5-hydroxy-2H-1,3-benzoxazole-2-carbaldehyde.
What is the SMILES notation for 3-benzyl-5-hydroxy-2H-1,3-benzoxazole-2-carbaldehyde?
The canonical SMILES for 3-benzyl-5-hydroxy-2H-1,3-benzoxazole-2-carbaldehyde is O=CC1Oc2ccc(O)cc2N1Cc1ccccc1.
What is the InChIKey of 3-benzyl-5-hydroxy-2H-1,3-benzoxazole-2-carbaldehyde?
The InChIKey is JJNDTOCIBCZZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3/c17-10-15-16(9-11-4-2-1-3-5-11)13-8-12(18)6-7-14(13)19-15/h1-8,10,15,18H,9H2.
What are the key properties of 3-benzyl-5-hydroxy-2H-1,3-benzoxazole-2-carbaldehyde?
3-benzyl-5-hydroxy-2H-1,3-benzoxazole-2-carbaldehyde has a molecular weight of 255.27 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-hydroxy-2H-1,3-benzoxazole-2-carbaldehyde is sourced from PubChem (CID 174921328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).