2-(3-chlorophenyl)-3-(3,5-dimethylphenyl)propanal

C17H17ClO — CID 174692002

IUPAC2-(3-chlorophenyl)-3-(3,5-dimethylphenyl)propanal
SMILESCc1cc(C)cc(CC(C=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C17H17ClO/c1-12-6-13(2)8-14(7-12)9-16(11-19)15-4-3-5-17(18)10-15/h3-8,10-11,16H,9H2,1-2H3
InChIKeyVNWCLACRKOTZNU-UHFFFAOYSA-N
MW272.77 g/mol
LogP4.48
Rot. Bonds4

About 2-(3-chlorophenyl)-3-(3,5-dimethylphenyl)propanal

2-(3-chlorophenyl)-3-(3,5-dimethylphenyl)propanal (PubChem CID 174692002) has the molecular formula C17H17ClO and a molecular weight of 272.77 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-3-(3,5-dimethylphenyl)propanal.

Molecular Properties

Compound Name2-(3-chlorophenyl)-3-(3,5-dimethylphenyl)propanal
PubChem CID174692002
Molecular FormulaC17H17ClO
Molecular Weight272.77 g/mol
Exact Mass272.10
IUPAC Name2-(3-chlorophenyl)-3-(3,5-dimethylphenyl)propanal
SMILESCc1cc(C)cc(CC(C=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C17H17ClO/c1-12-6-13(2)8-14(7-12)9-16(11-19)15-4-3-5-17(18)10-15/h3-8,10-11,16H,9H2,1-2H3
InChIKeyVNWCLACRKOTZNU-UHFFFAOYSA-N
XLogP4.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.77
LogP ≤ 54.48
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

1-(3-chlorophenyl)-N-[(3,5-dimethylphenyl)methyl]ethanamine
CID 54940014
1-(3-chlorophenyl)-2-[(3,5-dimethylphenyl)methylsulfonyl]ethanol
CID 111472427
2-(3-chlorophenyl)-2-sulfanylacetaldehyde
CID 173459675
(2R)-2-(3-chlorophenyl)-2-hydroxyacetaldehyde
CID 140582980
2-(3-chlorophenyl)-N-methyl-3-(3-methylphenyl)propan-1-amine
CID 79442808
1-[2-(3-chlorophenyl)propyl]-3-[1-(3-methoxy-5-propan-2-ylphenyl)propan-2-yl]-5-methylbenzene
CID 137437964
2-[3-chloro-2-(3-chlorophenyl)propyl]-1,3,5-trimethylbenzene
CID 79432496
3-(3-chlorophenyl)-3-phenylpropanal
CID 19076021
1-(3-aminophenyl)-2-(3,5-dimethylphenyl)ethanol
CID 106695951
1-(3-chlorophenoxy)-3-(3,5-dimethylphenyl)-N-methylpropan-2-amine
CID 105098748
2-(3-chlorophenyl)-2-(3,5-dimethylanilino)acetic acid
CID 174705607
[1-(3-chlorophenyl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl] formate
CID 174447240

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-3-(3,5-dimethylphenyl)propanal?
The IUPAC name of 2-(3-chlorophenyl)-3-(3,5-dimethylphenyl)propanal (CID 174692002) is 2-(3-chlorophenyl)-3-(3,5-dimethylphenyl)propanal.
What is the SMILES notation for 2-(3-chlorophenyl)-3-(3,5-dimethylphenyl)propanal?
The canonical SMILES for 2-(3-chlorophenyl)-3-(3,5-dimethylphenyl)propanal is Cc1cc(C)cc(CC(C=O)c2cccc(Cl)c2)c1.
What is the InChIKey of 2-(3-chlorophenyl)-3-(3,5-dimethylphenyl)propanal?
The InChIKey is VNWCLACRKOTZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO/c1-12-6-13(2)8-14(7-12)9-16(11-19)15-4-3-5-17(18)10-15/h3-8,10-11,16H,9H2,1-2H3.
What are the key properties of 2-(3-chlorophenyl)-3-(3,5-dimethylphenyl)propanal?
2-(3-chlorophenyl)-3-(3,5-dimethylphenyl)propanal has a molecular weight of 272.77 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-3-(3,5-dimethylphenyl)propanal is sourced from PubChem (CID 174692002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).