3-(3-chlorophenyl)-4-(trideuteriomethoxy)benzaldehyde

C14H11ClO2 — CID 87576249

IUPAC3-(3-chlorophenyl)-4-(trideuteriomethoxy)benzaldehyde
SMILES[2H]C([2H])([2H])Oc1ccc(C=O)cc1-c1cccc(Cl)c1
InChIInChI=1S/C14H11ClO2/c1-17-14-6-5-10(9-16)7-13(14)11-3-2-4-12(15)8-11/h2-9H,1H3/i1D3
InChIKeyVHCZVFXXIVKQHN-FIBGUPNXSA-N
MW249.71 g/mol
LogP3.83
Rot. Bonds4

About 3-(3-chlorophenyl)-4-(trideuteriomethoxy)benzaldehyde

3-(3-chlorophenyl)-4-(trideuteriomethoxy)benzaldehyde (PubChem CID 87576249) has the molecular formula C14H11ClO2 and a molecular weight of 249.71 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-4-(trideuteriomethoxy)benzaldehyde.

Molecular Properties

Compound Name3-(3-chlorophenyl)-4-(trideuteriomethoxy)benzaldehyde
PubChem CID87576249
Molecular FormulaC14H11ClO2
Molecular Weight249.71 g/mol
Exact Mass249.06
IUPAC Name3-(3-chlorophenyl)-4-(trideuteriomethoxy)benzaldehyde
SMILES[2H]C([2H])([2H])Oc1ccc(C=O)cc1-c1cccc(Cl)c1
InChIInChI=1S/C14H11ClO2/c1-17-14-6-5-10(9-16)7-13(14)11-3-2-4-12(15)8-11/h2-9H,1H3/i1D3
InChIKeyVHCZVFXXIVKQHN-FIBGUPNXSA-N
XLogP3.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.71
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-4-(trideuteriomethoxy)benzaldehyde?
The IUPAC name of 3-(3-chlorophenyl)-4-(trideuteriomethoxy)benzaldehyde (CID 87576249) is 3-(3-chlorophenyl)-4-(trideuteriomethoxy)benzaldehyde.
What is the SMILES notation for 3-(3-chlorophenyl)-4-(trideuteriomethoxy)benzaldehyde?
The canonical SMILES for 3-(3-chlorophenyl)-4-(trideuteriomethoxy)benzaldehyde is [2H]C([2H])([2H])Oc1ccc(C=O)cc1-c1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenyl)-4-(trideuteriomethoxy)benzaldehyde?
The InChIKey is VHCZVFXXIVKQHN-FIBGUPNXSA-N. The full InChI is InChI=1S/C14H11ClO2/c1-17-14-6-5-10(9-16)7-13(14)11-3-2-4-12(15)8-11/h2-9H,1H3/i1D3.
What are the key properties of 3-(3-chlorophenyl)-4-(trideuteriomethoxy)benzaldehyde?
3-(3-chlorophenyl)-4-(trideuteriomethoxy)benzaldehyde has a molecular weight of 249.71 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-4-(trideuteriomethoxy)benzaldehyde is sourced from PubChem (CID 87576249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).