2-benzyl-3-phenylbutanedial

C17H16O2 — CID 175505778

IUPAC2-benzyl-3-phenylbutanedial
SMILESO=CC(Cc1ccccc1)C(C=O)c1ccccc1
InChIInChI=1S/C17H16O2/c18-12-16(11-14-7-3-1-4-8-14)17(13-19)15-9-5-2-6-10-15/h1-10,12-13,16-17H,11H2
InChIKeyKXNBTDFGQCDDMQ-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.03
Rot. Bonds6

About 2-benzyl-3-phenylbutanedial

2-benzyl-3-phenylbutanedial (PubChem CID 175505778) has the molecular formula C17H16O2 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-benzyl-3-phenylbutanedial.

Molecular Properties

Compound Name2-benzyl-3-phenylbutanedial
PubChem CID175505778
Molecular FormulaC17H16O2
Molecular Weight252.31 g/mol
Exact Mass252.12
IUPAC Name2-benzyl-3-phenylbutanedial
SMILESO=CC(Cc1ccccc1)C(C=O)c1ccccc1
InChIInChI=1S/C17H16O2/c18-12-16(11-14-7-3-1-4-8-14)17(13-19)15-9-5-2-6-10-15/h1-10,12-13,16-17H,11H2
InChIKeyKXNBTDFGQCDDMQ-UHFFFAOYSA-N
XLogP3.03
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-benzyl-3-methylbutanal
CID 12021275
(2S,3R)-2-benzyl-3-hydroxybutanedial
CID 102204150
(2R)-2-iodo-3-phenylpropanal
CID 53487128
(2S,3S,4R)-2,3,4-tribenzylhex-5-enal
CID 101048116
2-methyl-3,4-diphenylbutanal
CID 155047824
(2R,3R)-2-benzyl-3-hydroxy-4,4-dimethoxybutanal
CID 102299118
(2S)-2-benzyl-4-phenylbutanal
CID 58416977
3-hydroxy-2-phenyl-4-pyridin-3-ylbutanal
CID 163639078
2-bromo-3-phenylpropanal;ethane
CID 90858202
3,3-diethoxy-2-phenylpropanal
CID 174566751
(3R)-3-hydroxy-4-phenylbutanal
CID 13425167
4-benzyl-5-phenylpentanal
CID 151491090

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-phenylbutanedial?
The IUPAC name of 2-benzyl-3-phenylbutanedial (CID 175505778) is 2-benzyl-3-phenylbutanedial.
What is the SMILES notation for 2-benzyl-3-phenylbutanedial?
The canonical SMILES for 2-benzyl-3-phenylbutanedial is O=CC(Cc1ccccc1)C(C=O)c1ccccc1.
What is the InChIKey of 2-benzyl-3-phenylbutanedial?
The InChIKey is KXNBTDFGQCDDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O2/c18-12-16(11-14-7-3-1-4-8-14)17(13-19)15-9-5-2-6-10-15/h1-10,12-13,16-17H,11H2.
What are the key properties of 2-benzyl-3-phenylbutanedial?
2-benzyl-3-phenylbutanedial has a molecular weight of 252.31 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-phenylbutanedial is sourced from PubChem (CID 175505778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).