(2S)-2-benzyl-4-phenylbutanal

C17H18O — CID 58416977

IUPAC(2S)-2-benzyl-4-phenylbutanal
SMILESO=C[C@@H](CCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C17H18O/c18-14-17(13-16-9-5-2-6-10-16)12-11-15-7-3-1-4-8-15/h1-10,14,17H,11-13H2/t17-/m0/s1
InChIKeyONFIJRURFYELCV-KRWDZBQOSA-N
MW238.33 g/mol
LogP3.68
Rot. Bonds6

About (2S)-2-benzyl-4-phenylbutanal

(2S)-2-benzyl-4-phenylbutanal (PubChem CID 58416977) has the molecular formula C17H18O and a molecular weight of 238.33 g/mol. Its IUPAC name is (2S)-2-benzyl-4-phenylbutanal.

Molecular Properties

Compound Name(2S)-2-benzyl-4-phenylbutanal
PubChem CID58416977
Molecular FormulaC17H18O
Molecular Weight238.33 g/mol
Exact Mass238.14
IUPAC Name(2S)-2-benzyl-4-phenylbutanal
SMILESO=C[C@@H](CCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C17H18O/c18-14-17(13-16-9-5-2-6-10-16)12-11-15-7-3-1-4-8-15/h1-10,14,17H,11-13H2/t17-/m0/s1
InChIKeyONFIJRURFYELCV-KRWDZBQOSA-N
XLogP3.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-2,3-dimethyl-5-phenylpentanal
CID 88857677
(2S)-2-benzyl-5-methylhex-4-enal
CID 11424225
2-benzyl-3-(4-propan-2-ylphenyl)propanal
CID 170555574
2-benzyl-4-(2-methyl-1,3-dioxolan-2-yl)butanal
CID 10243738
(2S)-2-methyl-3-[4-(2-phenylethyl)phenyl]propanal
CID 167484075
(2R)-2-[(4-phenylmethoxyphenyl)methyl]pentanal
CID 125467191
N-(1-oxo-4-phenylbutan-2-yl)formamide
CID 72648475
(2R)-2-iodo-3-phenylpropanal
CID 53487128
1,4-diphenylbutan-2-amine
CID 60820174
2-cyclopropyl-4-phenylbutanal
CID 83829133
ethyl 3-benzyl-4-oxobutanoate
CID 54373110
2-bromo-3-phenylpropanal;ethane
CID 90858202

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-4-phenylbutanal?
The IUPAC name of (2S)-2-benzyl-4-phenylbutanal (CID 58416977) is (2S)-2-benzyl-4-phenylbutanal.
What is the SMILES notation for (2S)-2-benzyl-4-phenylbutanal?
The canonical SMILES for (2S)-2-benzyl-4-phenylbutanal is O=C[C@@H](CCc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2S)-2-benzyl-4-phenylbutanal?
The InChIKey is ONFIJRURFYELCV-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H18O/c18-14-17(13-16-9-5-2-6-10-16)12-11-15-7-3-1-4-8-15/h1-10,14,17H,11-13H2/t17-/m0/s1.
What are the key properties of (2S)-2-benzyl-4-phenylbutanal?
(2S)-2-benzyl-4-phenylbutanal has a molecular weight of 238.33 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-4-phenylbutanal is sourced from PubChem (CID 58416977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).