2-benzyl-3-phenylpropanoate;2-phenylacetaldehyde

C24H23O3- — CID 21117113

IUPAC2-benzyl-3-phenylpropanoate;2-phenylacetaldehyde
SMILESO=C([O-])C(Cc1ccccc1)Cc1ccccc1.O=CCc1ccccc1
InChIInChI=1S/C16H16O2.C8H8O/c17-16(18)15(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14;9-7-6-8-4-2-1-3-5-8/h1-10,15H,11-12H2,(H,17,18);1-5,7H,6H2/p-1
InChIKeyIQWIFTUYGPMZRZ-UHFFFAOYSA-M
MW359.45 g/mol
LogP3.27
Rot. Bonds7

About 2-benzyl-3-phenylpropanoate;2-phenylacetaldehyde

2-benzyl-3-phenylpropanoate;2-phenylacetaldehyde (PubChem CID 21117113) has the molecular formula C24H23O3- and a molecular weight of 359.45 g/mol. Its IUPAC name is 2-benzyl-3-phenylpropanoate;2-phenylacetaldehyde.

Molecular Properties

Compound Name2-benzyl-3-phenylpropanoate;2-phenylacetaldehyde
PubChem CID21117113
Molecular FormulaC24H23O3-
Molecular Weight359.45 g/mol
Exact Mass359.17
IUPAC Name2-benzyl-3-phenylpropanoate;2-phenylacetaldehyde
SMILESO=C([O-])C(Cc1ccccc1)Cc1ccccc1.O=CCc1ccccc1
InChIInChI=1S/C16H16O2.C8H8O/c17-16(18)15(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14;9-7-6-8-4-2-1-3-5-8/h1-10,15H,11-12H2,(H,17,18);1-5,7H,6H2/p-1
InChIKeyIQWIFTUYGPMZRZ-UHFFFAOYSA-M
XLogP3.27
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium;hydrogen sulfite;2-phenylacetaldehyde
CID 158174517
(2S)-2-(azaniumylmethyl)-3-(4-phenylphenyl)propanoate
CID 29061373
(2R)-2-(azaniumylmethyl)-3-(4-phenylphenyl)propanoate
CID 29061370
lithium;hydride;2-phenylacetaldehyde
CID 173089556
disodium;2-benzylpropanedioate
CID 141289309
sodium 2-benzyl-6-methyl-4-oxoheptanoate
CID 152966532
(3R)-3-hydroxy-4-phenylbutanal
CID 13425167
methyl hydrogen carbonate;2-phenylacetaldehyde
CID 175092622
(2S)-2-azaniumyl-3-phenylpropanoate
CID 6925665
methyl 2-benzyl-4-oxobutanoate
CID 10608348
(2S)-2,3-diphenylpropanoate
CID 6993748
potassium 2-amino-3-phenylpropanoate
CID 23692488

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-phenylpropanoate;2-phenylacetaldehyde?
The IUPAC name of 2-benzyl-3-phenylpropanoate;2-phenylacetaldehyde (CID 21117113) is 2-benzyl-3-phenylpropanoate;2-phenylacetaldehyde.
What is the SMILES notation for 2-benzyl-3-phenylpropanoate;2-phenylacetaldehyde?
The canonical SMILES for 2-benzyl-3-phenylpropanoate;2-phenylacetaldehyde is O=C([O-])C(Cc1ccccc1)Cc1ccccc1.O=CCc1ccccc1.
What is the InChIKey of 2-benzyl-3-phenylpropanoate;2-phenylacetaldehyde?
The InChIKey is IQWIFTUYGPMZRZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H16O2.C8H8O/c17-16(18)15(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14;9-7-6-8-4-2-1-3-5-8/h1-10,15H,11-12H2,(H,17,18);1-5,7H,6H2/p-1.
What are the key properties of 2-benzyl-3-phenylpropanoate;2-phenylacetaldehyde?
2-benzyl-3-phenylpropanoate;2-phenylacetaldehyde has a molecular weight of 359.45 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-phenylpropanoate;2-phenylacetaldehyde is sourced from PubChem (CID 21117113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).