2-methyl-3-[4-[[4-(2-methylpropanoyl)phenyl]methyl]phenyl]propanal

C21H24O2 — CID 175102071

IUPAC2-methyl-3-[4-[[4-(2-methylpropanoyl)phenyl]methyl]phenyl]propanal
SMILESCC(C=O)Cc1ccc(Cc2ccc(C(=O)C(C)C)cc2)cc1
InChIInChI=1S/C21H24O2/c1-15(2)21(23)20-10-8-19(9-11-20)13-18-6-4-17(5-7-18)12-16(3)14-22/h4-11,14-16H,12-13H2,1-3H3
InChIKeyJBXOHZQUQXVLDN-UHFFFAOYSA-N
MW308.42 g/mol
LogP4.49
Rot. Bonds7

About 2-methyl-3-[4-[[4-(2-methylpropanoyl)phenyl]methyl]phenyl]propanal

2-methyl-3-[4-[[4-(2-methylpropanoyl)phenyl]methyl]phenyl]propanal (PubChem CID 175102071) has the molecular formula C21H24O2 and a molecular weight of 308.42 g/mol. Its IUPAC name is 2-methyl-3-[4-[[4-(2-methylpropanoyl)phenyl]methyl]phenyl]propanal.

Molecular Properties

Compound Name2-methyl-3-[4-[[4-(2-methylpropanoyl)phenyl]methyl]phenyl]propanal
PubChem CID175102071
Molecular FormulaC21H24O2
Molecular Weight308.42 g/mol
Exact Mass308.18
IUPAC Name2-methyl-3-[4-[[4-(2-methylpropanoyl)phenyl]methyl]phenyl]propanal
SMILESCC(C=O)Cc1ccc(Cc2ccc(C(=O)C(C)C)cc2)cc1
InChIInChI=1S/C21H24O2/c1-15(2)21(23)20-10-8-19(9-11-20)13-18-6-4-17(5-7-18)12-16(3)14-22/h4-11,14-16H,12-13H2,1-3H3
InChIKeyJBXOHZQUQXVLDN-UHFFFAOYSA-N
XLogP4.49
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 54.49
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

4-[(2S)-2-methyl-3-oxopropyl]benzamide
CID 143055288
methyl 4-(2-methyl-3-oxopropyl)benzoate
CID 71336358
(2S)-2-methyl-3-(4-methylphenyl)propanal
CID 12936019
3-[4-(dihydroxymethyl)phenyl]-2-methylpropanal
CID 57470357
ethane;2-methyl-3-(4-methylphenyl)propanal
CID 142479337
3-methyl-1-[4-(2-methylpropanoyl)phenyl]butan-2-one
CID 135216998
2-methyl-3-(4-propan-2-ylphenyl)propanal
CID 517827
2-methyl-1-(4-propylphenyl)propan-1-one
CID 14770313
2-[2-hydroxy-4-(2-methyl-3-oxopropyl)phenyl]acetic acid
CID 91884332
2-methyl-3-(4-trimethylsilylphenyl)propanal
CID 16664989
(2S)-2-methyl-3-[4-(2-phenylethyl)phenyl]propanal
CID 167484075
4-[[4-(2-methylpropanoyl)phenyl]methoxy]benzaldehyde
CID 87614640

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-[[4-(2-methylpropanoyl)phenyl]methyl]phenyl]propanal?
The IUPAC name of 2-methyl-3-[4-[[4-(2-methylpropanoyl)phenyl]methyl]phenyl]propanal (CID 175102071) is 2-methyl-3-[4-[[4-(2-methylpropanoyl)phenyl]methyl]phenyl]propanal.
What is the SMILES notation for 2-methyl-3-[4-[[4-(2-methylpropanoyl)phenyl]methyl]phenyl]propanal?
The canonical SMILES for 2-methyl-3-[4-[[4-(2-methylpropanoyl)phenyl]methyl]phenyl]propanal is CC(C=O)Cc1ccc(Cc2ccc(C(=O)C(C)C)cc2)cc1.
What is the InChIKey of 2-methyl-3-[4-[[4-(2-methylpropanoyl)phenyl]methyl]phenyl]propanal?
The InChIKey is JBXOHZQUQXVLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O2/c1-15(2)21(23)20-10-8-19(9-11-20)13-18-6-4-17(5-7-18)12-16(3)14-22/h4-11,14-16H,12-13H2,1-3H3.
What are the key properties of 2-methyl-3-[4-[[4-(2-methylpropanoyl)phenyl]methyl]phenyl]propanal?
2-methyl-3-[4-[[4-(2-methylpropanoyl)phenyl]methyl]phenyl]propanal has a molecular weight of 308.42 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-[[4-(2-methylpropanoyl)phenyl]methyl]phenyl]propanal is sourced from PubChem (CID 175102071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).