3-(2,4,5-trichlorophenoxy)benzaldehyde

C13H7Cl3O2 — CID 63942666

IUPAC3-(2,4,5-trichlorophenoxy)benzaldehyde
SMILESO=Cc1cccc(Oc2cc(Cl)c(Cl)cc2Cl)c1
InChIInChI=1S/C13H7Cl3O2/c14-10-5-12(16)13(6-11(10)15)18-9-3-1-2-8(4-9)7-17/h1-7H
InChIKeyQXUHTRRCGRTAOP-UHFFFAOYSA-N
MW301.56 g/mol
LogP5.25
Rot. Bonds3

About 3-(2,4,5-trichlorophenoxy)benzaldehyde

3-(2,4,5-trichlorophenoxy)benzaldehyde (PubChem CID 63942666) has the molecular formula C13H7Cl3O2 and a molecular weight of 301.56 g/mol. Its IUPAC name is 3-(2,4,5-trichlorophenoxy)benzaldehyde.

Molecular Properties

Compound Name3-(2,4,5-trichlorophenoxy)benzaldehyde
PubChem CID63942666
Molecular FormulaC13H7Cl3O2
Molecular Weight301.56 g/mol
Exact Mass299.95
IUPAC Name3-(2,4,5-trichlorophenoxy)benzaldehyde
SMILESO=Cc1cccc(Oc2cc(Cl)c(Cl)cc2Cl)c1
InChIInChI=1S/C13H7Cl3O2/c14-10-5-12(16)13(6-11(10)15)18-9-3-1-2-8(4-9)7-17/h1-7H
InChIKeyQXUHTRRCGRTAOP-UHFFFAOYSA-N
XLogP5.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.56
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-(3-chlorophenoxy)benzaldehyde
CID 81152636
4-chloro-3-(3-chlorophenoxy)benzaldehyde
CID 170985401
1,2,4-trichloro-5-(3-chlorophenoxy)benzene
CID 23274709
4-(3-bromophenoxy)-3-chlorobenzaldehyde
CID 81152635
3-(5-chloro-2-nitrophenoxy)benzaldehyde
CID 63944247
3-(6-chloropyridazin-3-yl)oxybenzaldehyde
CID 50878106
2-(3-formylphenoxy)benzoic acid
CID 87842152
3-chloro-4-(3-nitrophenoxy)benzaldehyde
CID 81151682
3-[(6-chloro-3-pyridinyl)oxy]benzaldehyde
CID 170946631
3-(4-bromophenoxy)benzaldehyde
CID 12874363
3-(3,5-dimethoxyphenoxy)benzaldehyde
CID 63944242
3-(6-chloro-2-methylpyrimidin-4-yl)oxybenzaldehyde
CID 52875059

Frequently Asked Questions

What is the IUPAC name of 3-(2,4,5-trichlorophenoxy)benzaldehyde?
The IUPAC name of 3-(2,4,5-trichlorophenoxy)benzaldehyde (CID 63942666) is 3-(2,4,5-trichlorophenoxy)benzaldehyde.
What is the SMILES notation for 3-(2,4,5-trichlorophenoxy)benzaldehyde?
The canonical SMILES for 3-(2,4,5-trichlorophenoxy)benzaldehyde is O=Cc1cccc(Oc2cc(Cl)c(Cl)cc2Cl)c1.
What is the InChIKey of 3-(2,4,5-trichlorophenoxy)benzaldehyde?
The InChIKey is QXUHTRRCGRTAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl3O2/c14-10-5-12(16)13(6-11(10)15)18-9-3-1-2-8(4-9)7-17/h1-7H.
What are the key properties of 3-(2,4,5-trichlorophenoxy)benzaldehyde?
3-(2,4,5-trichlorophenoxy)benzaldehyde has a molecular weight of 301.56 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4,5-trichlorophenoxy)benzaldehyde is sourced from PubChem (CID 63942666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).