(3S)-3-(3,4-dichlorophenyl)-4-imidazol-1-ylbutanal

C13H12Cl2N2O — CID 54433379

IUPAC(3S)-3-(3,4-dichlorophenyl)-4-imidazol-1-ylbutanal
SMILESO=CC[C@H](Cn1ccnc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H12Cl2N2O/c14-12-2-1-10(7-13(12)15)11(3-6-18)8-17-5-4-16-9-17/h1-2,4-7,9,11H,3,8H2/t11-/m1/s1
InChIKeyWJBMONNMVOFXKB-LLVKDONJSA-N
MW283.16 g/mol
LogP3.56
Rot. Bonds5

About (3S)-3-(3,4-dichlorophenyl)-4-imidazol-1-ylbutanal

(3S)-3-(3,4-dichlorophenyl)-4-imidazol-1-ylbutanal (PubChem CID 54433379) has the molecular formula C13H12Cl2N2O and a molecular weight of 283.16 g/mol. Its IUPAC name is (3S)-3-(3,4-dichlorophenyl)-4-imidazol-1-ylbutanal.

Molecular Properties

Compound Name(3S)-3-(3,4-dichlorophenyl)-4-imidazol-1-ylbutanal
PubChem CID54433379
Molecular FormulaC13H12Cl2N2O
Molecular Weight283.16 g/mol
Exact Mass282.03
IUPAC Name(3S)-3-(3,4-dichlorophenyl)-4-imidazol-1-ylbutanal
SMILESO=CC[C@H](Cn1ccnc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H12Cl2N2O/c14-12-2-1-10(7-13(12)15)11(3-6-18)8-17-5-4-16-9-17/h1-2,4-7,9,11H,3,8H2/t11-/m1/s1
InChIKeyWJBMONNMVOFXKB-LLVKDONJSA-N
XLogP3.56
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.16
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dichlorophenyl)-3-imidazol-1-ylpropanal
CID 87515481
1-[2-(3,4-dichlorophenyl)-2-(3,4,5-trichlorophenyl)sulfanylethyl]imidazole
CID 21402409
1-[2-[(4-chlorophenyl)methylsulfanyl]-2-(3,4-dichlorophenyl)ethyl]imidazole
CID 21402194
1-[2-(3,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]imidazole
CID 21402379
1-(4-chloro-3-fluorophenyl)-2-imidazol-1-ylethanol
CID 156700970
[1-(3,4-dichlorophenyl)-2-imidazol-1-ylethyl] 2-(4-chlorophenyl)acetate
CID 21422263
[1-(3,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-propoxysulfanylmethanone
CID 21420967
1-[3-(2-chlorophenyl)-2-phenylpropyl]imidazole
CID 71393269
1-[2-[(3,4-dichlorophenyl)methylsulfanyl]-2-(4-nitrophenyl)ethyl]imidazole
CID 21402271
1-(2,5-dichlorophenyl)-2-imidazol-1-ylethanol
CID 12760611
1-(4-chlorophenyl)-3-(2,6-dichlorophenyl)-4-imidazol-1-ylbutane-1-thiol
CID 122613849
1-[3-(4-chlorophenyl)sulfanyl-2-(3,4-dichlorophenyl)sulfanylpropyl]imidazole
CID 54282523

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3,4-dichlorophenyl)-4-imidazol-1-ylbutanal?
The IUPAC name of (3S)-3-(3,4-dichlorophenyl)-4-imidazol-1-ylbutanal (CID 54433379) is (3S)-3-(3,4-dichlorophenyl)-4-imidazol-1-ylbutanal.
What is the SMILES notation for (3S)-3-(3,4-dichlorophenyl)-4-imidazol-1-ylbutanal?
The canonical SMILES for (3S)-3-(3,4-dichlorophenyl)-4-imidazol-1-ylbutanal is O=CC[C@H](Cn1ccnc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3S)-3-(3,4-dichlorophenyl)-4-imidazol-1-ylbutanal?
The InChIKey is WJBMONNMVOFXKB-LLVKDONJSA-N. The full InChI is InChI=1S/C13H12Cl2N2O/c14-12-2-1-10(7-13(12)15)11(3-6-18)8-17-5-4-16-9-17/h1-2,4-7,9,11H,3,8H2/t11-/m1/s1.
What are the key properties of (3S)-3-(3,4-dichlorophenyl)-4-imidazol-1-ylbutanal?
(3S)-3-(3,4-dichlorophenyl)-4-imidazol-1-ylbutanal has a molecular weight of 283.16 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3,4-dichlorophenyl)-4-imidazol-1-ylbutanal is sourced from PubChem (CID 54433379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).