3-chloro-4-(4-chlorophenoxy)benzaldehyde;3-chloro-4-fluorobenzaldehyde;4-chlorophenol

C26H17Cl4FO4 — CID 164986492

IUPAC3-chloro-4-(4-chlorophenoxy)benzaldehyde;3-chloro-4-fluorobenzaldehyde;4-chlorophenol
SMILESO=Cc1ccc(F)c(Cl)c1.O=Cc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1.Oc1ccc(Cl)cc1
InChIInChI=1S/C13H8Cl2O2.C7H4ClFO.C6H5ClO/c14-10-2-4-11(5-3-10)17-13-6-1-9(8-16)7-12(13)15;8-6-3-5(4-10)1-2-7(6)9;7-5-1-3-6(8)4-2-5/h1-8H;1-4H;1-4,8H
InChIKeyGFVCJMBLIYHJNM-UHFFFAOYSA-N
MW554.23 g/mol
LogP8.94
Rot. Bonds4

About 3-chloro-4-(4-chlorophenoxy)benzaldehyde;3-chloro-4-fluorobenzaldehyde;4-chlorophenol

3-chloro-4-(4-chlorophenoxy)benzaldehyde;3-chloro-4-fluorobenzaldehyde;4-chlorophenol (PubChem CID 164986492) has the molecular formula C26H17Cl4FO4 and a molecular weight of 554.23 g/mol. Its IUPAC name is 3-chloro-4-(4-chlorophenoxy)benzaldehyde;3-chloro-4-fluorobenzaldehyde;4-chlorophenol.

Molecular Properties

Compound Name3-chloro-4-(4-chlorophenoxy)benzaldehyde;3-chloro-4-fluorobenzaldehyde;4-chlorophenol
PubChem CID164986492
Molecular FormulaC26H17Cl4FO4
Molecular Weight554.23 g/mol
Exact Mass551.99
IUPAC Name3-chloro-4-(4-chlorophenoxy)benzaldehyde;3-chloro-4-fluorobenzaldehyde;4-chlorophenol
SMILESO=Cc1ccc(F)c(Cl)c1.O=Cc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1.Oc1ccc(Cl)cc1
InChIInChI=1S/C13H8Cl2O2.C7H4ClFO.C6H5ClO/c14-10-2-4-11(5-3-10)17-13-6-1-9(8-16)7-12(13)15;8-6-3-5(4-10)1-2-7(6)9;7-5-1-3-6(8)4-2-5/h1-8H;1-4H;1-4,8H
InChIKeyGFVCJMBLIYHJNM-UHFFFAOYSA-N
XLogP8.94
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.23
LogP ≤ 58.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-chloro-4-fluorophenoxy)-3-fluorobenzaldehyde
CID 63877969
4-amino-3-nitrophenol;4-(4-amino-3-nitrophenoxy)-3-chlorobenzaldehyde;3-chloro-4-fluorobenzaldehyde
CID 158719126
4-(3-chloro-4-fluorophenoxy)benzaldehyde
CID 63877798
4-(4-tert-butylphenoxy)-3-chlorobenzaldehyde
CID 81151884
3-chloro-4-(4-ethylphenoxy)benzaldehyde
CID 81151574
4-(3-chloro-4-fluorophenoxy)-3-nitrobenzaldehyde
CID 9281846
3-chloro-4-(3-chlorophenoxy)benzaldehyde
CID 81152636
3-chloro-4-(4-chloro-3-methylphenoxy)benzaldehyde
CID 81145845
3-chloro-4-[(4-chlorophenyl)methoxy]benzaldehyde
CID 818787
3-chloro-4-[4-(2-methoxyethyl)phenoxy]benzaldehyde
CID 81151886
3-chloro-4-[(6-methyl-3-pyridinyl)oxy]benzaldehyde
CID 81151107
(E)-3-[3-chloro-4-(3,4-difluorophenoxy)phenyl]prop-2-enoic acid
CID 81150944

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4-chlorophenoxy)benzaldehyde;3-chloro-4-fluorobenzaldehyde;4-chlorophenol?
The IUPAC name of 3-chloro-4-(4-chlorophenoxy)benzaldehyde;3-chloro-4-fluorobenzaldehyde;4-chlorophenol (CID 164986492) is 3-chloro-4-(4-chlorophenoxy)benzaldehyde;3-chloro-4-fluorobenzaldehyde;4-chlorophenol.
What is the SMILES notation for 3-chloro-4-(4-chlorophenoxy)benzaldehyde;3-chloro-4-fluorobenzaldehyde;4-chlorophenol?
The canonical SMILES for 3-chloro-4-(4-chlorophenoxy)benzaldehyde;3-chloro-4-fluorobenzaldehyde;4-chlorophenol is O=Cc1ccc(F)c(Cl)c1.O=Cc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1.Oc1ccc(Cl)cc1.
What is the InChIKey of 3-chloro-4-(4-chlorophenoxy)benzaldehyde;3-chloro-4-fluorobenzaldehyde;4-chlorophenol?
The InChIKey is GFVCJMBLIYHJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2O2.C7H4ClFO.C6H5ClO/c14-10-2-4-11(5-3-10)17-13-6-1-9(8-16)7-12(13)15;8-6-3-5(4-10)1-2-7(6)9;7-5-1-3-6(8)4-2-5/h1-8H;1-4H;1-4,8H.
What are the key properties of 3-chloro-4-(4-chlorophenoxy)benzaldehyde;3-chloro-4-fluorobenzaldehyde;4-chlorophenol?
3-chloro-4-(4-chlorophenoxy)benzaldehyde;3-chloro-4-fluorobenzaldehyde;4-chlorophenol has a molecular weight of 554.23 g/mol, XLogP of 8.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4-chlorophenoxy)benzaldehyde;3-chloro-4-fluorobenzaldehyde;4-chlorophenol is sourced from PubChem (CID 164986492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).