3-(4-chlorophenyl)-3-methyl-2-phenoxybutanal

C17H17ClO2 — CID 88704741

IUPAC3-(4-chlorophenyl)-3-methyl-2-phenoxybutanal
SMILESCC(C)(c1ccc(Cl)cc1)C(C=O)Oc1ccccc1
InChIInChI=1S/C17H17ClO2/c1-17(2,13-8-10-14(18)11-9-13)16(12-19)20-15-6-4-3-5-7-15/h3-12,16H,1-2H3
InChIKeyYYEMIDRKQXTEHI-UHFFFAOYSA-N
MW288.77 g/mol
LogP4.26
Rot. Bonds5

About 3-(4-chlorophenyl)-3-methyl-2-phenoxybutanal

3-(4-chlorophenyl)-3-methyl-2-phenoxybutanal (PubChem CID 88704741) has the molecular formula C17H17ClO2 and a molecular weight of 288.77 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-methyl-2-phenoxybutanal.

Molecular Properties

Compound Name3-(4-chlorophenyl)-3-methyl-2-phenoxybutanal
PubChem CID88704741
Molecular FormulaC17H17ClO2
Molecular Weight288.77 g/mol
Exact Mass288.09
IUPAC Name3-(4-chlorophenyl)-3-methyl-2-phenoxybutanal
SMILESCC(C)(c1ccc(Cl)cc1)C(C=O)Oc1ccccc1
InChIInChI=1S/C17H17ClO2/c1-17(2,13-8-10-14(18)11-9-13)16(12-19)20-15-6-4-3-5-7-15/h3-12,16H,1-2H3
InChIKeyYYEMIDRKQXTEHI-UHFFFAOYSA-N
XLogP4.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.77
LogP ≤ 54.26
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

3-methyl-2-(4-methylphenoxy)-3-phenylbutanal
CID 88704999
1-(4-chlorophenyl)-2-methyl-2-phenylpropan-1-amine
CID 43184848
2-[2-(4-chlorophenyl)propan-2-yl]propanedioic acid
CID 90150684
2-phenoxypropanedial
CID 54237008
bis(1-tert-butyl-4-chlorobenzene);hydrate
CID 91871679
(2S)-2-amino-3-(4-chlorophenyl)-3-methylbutanoic acid
CID 67539036
[phenoxy(phenyl)methyl] 2-(4-chlorophenyl)-3-methylbutanoate
CID 18697533
anisole;1,4-dichlorobenzene
CID 175517246
2-amino-2-(4-chlorophenyl)propanal
CID 174641123
2,2-dichloro-2-(4-phenoxyphenyl)acetaldehyde
CID 87850668
1-chloro-4-[(1R)-3-chloro-1-phenoxypropyl]benzene
CID 39380952
N-(2,4-dimethyl-2,4-diphenylpentan-3-yl)-N-methylformamide
CID 175939468

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-3-methyl-2-phenoxybutanal?
The IUPAC name of 3-(4-chlorophenyl)-3-methyl-2-phenoxybutanal (CID 88704741) is 3-(4-chlorophenyl)-3-methyl-2-phenoxybutanal.
What is the SMILES notation for 3-(4-chlorophenyl)-3-methyl-2-phenoxybutanal?
The canonical SMILES for 3-(4-chlorophenyl)-3-methyl-2-phenoxybutanal is CC(C)(c1ccc(Cl)cc1)C(C=O)Oc1ccccc1.
What is the InChIKey of 3-(4-chlorophenyl)-3-methyl-2-phenoxybutanal?
The InChIKey is YYEMIDRKQXTEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO2/c1-17(2,13-8-10-14(18)11-9-13)16(12-19)20-15-6-4-3-5-7-15/h3-12,16H,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-3-methyl-2-phenoxybutanal?
3-(4-chlorophenyl)-3-methyl-2-phenoxybutanal has a molecular weight of 288.77 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-3-methyl-2-phenoxybutanal is sourced from PubChem (CID 88704741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).