2-benzyl-3-(2-hydroxy-5-methylphenyl)-3-oxopropanal

C17H16O3 — CID 57282430

IUPAC2-benzyl-3-(2-hydroxy-5-methylphenyl)-3-oxopropanal
SMILESCc1ccc(O)c(C(=O)C(C=O)Cc2ccccc2)c1
InChIInChI=1S/C17H16O3/c1-12-7-8-16(19)15(9-12)17(20)14(11-18)10-13-5-3-2-4-6-13/h2-9,11,14,19H,10H2,1H3
InChIKeyPKQBSXYETLULJU-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.94
Rot. Bonds5

About 2-benzyl-3-(2-hydroxy-5-methylphenyl)-3-oxopropanal

2-benzyl-3-(2-hydroxy-5-methylphenyl)-3-oxopropanal (PubChem CID 57282430) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is 2-benzyl-3-(2-hydroxy-5-methylphenyl)-3-oxopropanal.

Molecular Properties

Compound Name2-benzyl-3-(2-hydroxy-5-methylphenyl)-3-oxopropanal
PubChem CID57282430
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name2-benzyl-3-(2-hydroxy-5-methylphenyl)-3-oxopropanal
SMILESCc1ccc(O)c(C(=O)C(C=O)Cc2ccccc2)c1
InChIInChI=1S/C17H16O3/c1-12-7-8-16(19)15(9-12)17(20)14(11-18)10-13-5-3-2-4-6-13/h2-9,11,14,19H,10H2,1H3
InChIKeyPKQBSXYETLULJU-UHFFFAOYSA-N
XLogP2.94
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-5-methyl-N-(4-phenylbutan-2-yl)benzamide
CID 42909032
ethane;ethyl 2-benzyl-3-oxopropanoate
CID 91521387
N-(2-aminoethyl)-N-benzyl-2-hydroxy-5-methylbenzamide
CID 61014053
2-benzyl-3-oxo-4-propylheptanal
CID 173408387
1-(2-hydroxy-5-methylphenyl)-2-(3-methylphenyl)ethanone
CID 155671740
2-chloro-1-(2-hydroxy-5-methylphenyl)-3-methylbutan-1-one
CID 121002762
2-(C-benzyl-N-hydroxycarbonimidoyl)-4-methylphenol
CID 3353937
4-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-2-[(E)-2-phenylethenyl]benzamide
CID 59959708
1-[4-methyl-2-(2-phenylacetyl)phenyl]-2-phenylethanone
CID 141249588
2-hydroxy-1-(2-hydroxy-5-methylphenyl)-4-methoxybutan-1-one
CID 67627861
(E)-1-(2-hydroxy-5-methylphenyl)-3-(2-hydroxyphenyl)prop-2-en-1-one
CID 13145088
2-(2,5-dimethylphenyl)-3-phenylpropanoic acid
CID 82139245

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-(2-hydroxy-5-methylphenyl)-3-oxopropanal?
The IUPAC name of 2-benzyl-3-(2-hydroxy-5-methylphenyl)-3-oxopropanal (CID 57282430) is 2-benzyl-3-(2-hydroxy-5-methylphenyl)-3-oxopropanal.
What is the SMILES notation for 2-benzyl-3-(2-hydroxy-5-methylphenyl)-3-oxopropanal?
The canonical SMILES for 2-benzyl-3-(2-hydroxy-5-methylphenyl)-3-oxopropanal is Cc1ccc(O)c(C(=O)C(C=O)Cc2ccccc2)c1.
What is the InChIKey of 2-benzyl-3-(2-hydroxy-5-methylphenyl)-3-oxopropanal?
The InChIKey is PKQBSXYETLULJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3/c1-12-7-8-16(19)15(9-12)17(20)14(11-18)10-13-5-3-2-4-6-13/h2-9,11,14,19H,10H2,1H3.
What are the key properties of 2-benzyl-3-(2-hydroxy-5-methylphenyl)-3-oxopropanal?
2-benzyl-3-(2-hydroxy-5-methylphenyl)-3-oxopropanal has a molecular weight of 268.31 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-(2-hydroxy-5-methylphenyl)-3-oxopropanal is sourced from PubChem (CID 57282430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).